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# To appear in the Milan Journal of Mathematics POLYHEDRA IN PHYSICS, CHEMISTRY AND GEOMETRY 11footnote 1Based on the Leonardo da Vinci Lecture given by the first author in Milan in October 2001.

## 1 Introduction

Polyhedra, particularly the Platonic solids, have been studied by geometers for thousands of years. Furthermore, finding physical applications of polyhedra is a similarly ancient pursuit. Plato was so captivated by the perfect forms of the five regular solids that in his dialogue Timaeus he associates them with what, at that time, were believed to be the basic elements of the world, namely, earth, fire, air, water and ether. Kepler also attributed cosmic significance to the Platonic solids. In his book Mysterium Cosmographicum he presents a version of the solar system as nested Platonic solids, the radii of the intervening concentric spheres being related to the orbits of the planets. This model had the compelling feature that the existence of only five Platonic solids explained why there were only the six planets known at that time. The models of both Plato and Kepler are, of course, entirely false, but more promising applications have since come to light.

Recently, there has been an increasing interest in a class of polyhedra, which include the Platonic solids, because they arise naturally in a number of diverse problems in physics, chemistry, biology and a variety of other disciplines. In this article we shall describe this class of polyhedra and some problems in physics, chemistry and mathematics which lead naturally to their appearance. As we do not discuss any applications to biology the interested reader may wish to consult the book by Weyl , for a general discussion of symmetry in the natural world. For a more technical example, a particularly interesting application of polyhedra in biology is provided by the structure of spherical virus shells, such as HIV which is built around a trivalent polyhedron with icosahedral symmetry .

We begin, in the next Section, by recalling some details of the Platonic solids, before going on to discuss more general polyhedra. In the following Sections we then describe some applications in which these polyhedra arise. First, we deal with systems described by point particles. The particles have forces that act between them and we are interested in equilibrium states (usually stable ones) in which the particles sit at the vertices of certain polyhedra. To begin with we deal with 2-particle forces, such as the inverse square law, which describes both gravitational attraction and the repulsion of identical electric charges. To obtain polyhedral solutions with a single 2-particle force requires either a constraint on the particles, or an additional force, in order to balance the tendency to collapse or expand under the action of a single force. We describe examples of both situations and then turn to some geometric multi-particle forces which solve the scaling problem in a novel way, by being scale invariant. Finally, in Section 8, we move on from point particles and turn to classical field theories, discussing Skyrmion solutions and how they relate to polyhedra.

## 2 Platonic Solids and Related Polyhedra

A Platonic, or regular, solid is a polyhedron whose faces are identical regular polygons with all vertex angles being equal. There are precisely 5 Platonic solids, the tetrahedron, octahedron, cube, icosahedron and dodecahedron. In Table 1 we list the number of vertices, faces and edges of the Platonic solids. Although they are termed Platonic solids there is convincing evidence that they were known to the Neolithic people of Scotland at least a thousand years before Plato, as demonstrated by the stone models pictured in fig. 1 which date from this period and are kept in the Ashmolean Museum in Oxford.

The tetrahedron, octahedron and icosahedron all have triangular faces and are therefore examples of deltahedra. A deltahedron is a polyhedron with only triangular faces, and is called regular if all the triangles are equilateral. There are only 8 convex regular deltahedra, and the number of their vertices covers the range from 4 to 12, excluding 11. It is perhaps of interest to note that in 1813 Cauchy proved that any convex polyhedron is rigid, but it is known that there are non-convex polyhedra which are not rigid . The cube has square faces and the faces of a dodecahedron are regular pentagons. The tetrahedron, cube and dodecahedron are trivalent polyhedra, which means that precisely 3 edges meet at every vertex.

For any polyhedron the number of vertices $`V`$, faces $`F`$ and edges $`E,`$ must satisfy Euler’s formula, which states that

$$V+FE=2.$$
(2.1)
Given a polyhedron one can construct its dual, which is a polyhedron in which the locations of the vertices and face-centers are exchanged. The octahedron and cube are dual to each other, as are the icosahedron and dodecahedron. The dual of a tetrahedron is again a tetrahedron. From the definitions given above it is clear that the dual of a deltahedron is a trivalent polyhedron.

The rotational symmetry groups of the tetrahedron, octahedron and icosahedron are finite groups of order 12, 24 and 60, which we denote by $`T,O`$ and $`Y`$ respectively. Since the cube is dual to the octahedron then its symmetry group is also $`O,`$ and, again by duality, $`Y`$ is the symmetry group of the dodecahedron. Although there are only 5 Platonic solids there are an infinite number of polyhedra which are symmetric under the Platonic symmetry groups $`T,O,Y.`$

## 3 Particles on a Sphere

In this Section we consider a set of point particles whose positions are constrained in some way; the most natural physical constraint being that the particles are restricted to the surface of a unit sphere.

The first problem we discuss is a model for electrons on a sphere. This is often known as the Thomson problem, even though the problem which J.J. Thomson explicitly posed  is a little different to this one, and is described in the next Section. The origin of Thomson’s name being attached to the study of electrons on a sphere appears to be the paper by Whyte , in which the term Thomson problem is used in this context.

Consider $`n`$ particles, with positions $`𝐱_i`$, $`i=1,\mathrm{},n,`$ and constrained to lie on the surface of the unit sphere, so that $`|𝐱_i|=1`$ for all $`i.`$ The particles have unit electric charge and therefore the total Coulombic energy (in suitable units) is given by

$$E_1=\underset{i}{\overset{n}{}}\underset{j<i}{}\frac{1}{|𝐱_i𝐱_j|}.$$
(3.1)
The Thomson problem is, for a given $`n`$, to find the positions $`𝐱_i`$ so that this energy is minimal. The resulting points are then in equilibrium under the action of their mutual Coulomb repulsions, the only net forces acting on each particle being normal to the sphere upon which they are constrained to lie.

Obviously, if there are only two particles then they will sit at any pair of antipodal points on the sphere. For $`n=3`$ one finds that they sit at the vertices of an equilateral triangle on a great circle. For $`n=4,6,12`$ the points sit at the vertices of the Platonic solids, namely the tetrahedron, octahedron and icosahedron, respectively. For all $`n4`$ the points sit at the vertices of a polyhedron, which is generically a deltahedron.

In fig.2 we display the associated polyhedra for $`n32.`$ Note that $`n=8`$ is the first example in which the polyhedron is not a deltahedron, it being a square anti-prism, obtained from a cube by rotating the top face by $`45^{}`$ relative to the bottom face. This example demonstrates a general feature that the most symmetric configurations are not automatically those of lowest energy, since the more symmetric cube is not favoured for 8 points. Similarly, the dodecahedron is not obtained for 20 points, since it is far from possessing the deltahedral property which is clearly favoured.

In Table 2 we present the symmetries of the minimal energy configurations for $`n32,`$ obtained from numerical simulations. To obtain the global minimum for large values of $`n`$ is a notoriously difficult numerical problem, due to the fact that there is a rapid growth of local minima with increasing $`n.`$ However, the use of modern computers has provided numerical results for $`n200,`$ and their symmetries have been identified . The numerical methods used on this problem are numerous and varied, including multi-start conjugate gradient algorithms, simulated annealing and genetic codes. In fact, because of its complexity and richness, the Thomson problem is often used as a test problem in evaluating the efficiency of new numerical minimization algorithms.

In case the reader is not familiar with the notation used in Table 2 for the symmetry groups we briefly recount the main details here. The dihedral group $`D_k`$ is obtained from the cyclic group of order $`k`$, $`C_k`$, by the addition of a $`C_2`$ axis which is orthogonal to the main $`C_k`$ symmetry axis. The group $`D_k`$ can be extended by the addition of a reflection symmetry in two ways: by including a reflection in the plane perpendicular to the main $`C_k`$ axis, which produces the group $`D_{kh}`$ or, alternatively, a reflection symmetry may be imposed in a plane which contains the main symmetry axis and bisects the $`C_2`$ axes, which results in the group $`D_{kd}.`$ In the same way as for the dihedral groups the Platonic groups $`T,O,Y`$, which we introduced earlier, may also be enhanced by reflection symmetries, again denoted by the subscripts $`h,d.`$ The addition of a subscript $`h`$ to a cyclic group denotes a horizontal reflection symmetry, but a vertical reflection plane is denoted by a subscript $`v.`$

An obvious extension of the Thomson problem is to replace the Coulomb interaction (3.1) by a more general power law

$$E_p=\underset{i}{\overset{n}{}}\underset{j<i}{}\frac{1}{|𝐱_i𝐱_j|^p}.$$
(3.2)
Again polyhedral solutions are obtained, but the symmetry and structure of the minimal energy configuration generally has an interesting non-trivial behaviour as a function of $`p`$ (and $`n`$) .

In the limit as $`p\mathrm{}`$ the generalized problem (3.2) is equivalent to the Tammes problem, named after the Dutch botanist who posed the problem in connection with the study of pores in spherical pollen grains . The Tammes problem is to determine the configuration of $`n`$ points on a sphere so that the minimum distance between the points is maximized. This is equivalent to asking how to pack $`n`$ identical circular caps on the surface of a sphere so that the diameter of the caps is as large as possible. As expected, polyhedral solutions are also obtained for the Tammes problem, but, perhaps surprisingly, for $`n>6`$ the numerical results suggest that the only configuration which is a common solution of the Coulomb and Tammes problem is the icosahedral arrangement for $`n=12`$ .

The final example that we mention for points on a sphere is a problem in discrete geometry which was first posed about fifty years ago by Fejes Tóth . This problem is to maximize the sum of the mutual separations, or equivalently to minimize the energy

$$E_1=\underset{i}{\overset{n}{}}\underset{j<i}{}|𝐱_𝐢𝐱_𝐣|.$$
(3.3)
The solutions of this problem are also polyhedral and usually, though not always, have the same symmetry group and combinatorial type as the solutions of the Thomson problem . For example, the symmetry groups listed in Table 2, for $`2n32,`$ are also the symmetry groups of this problem, excepts for the cases $`n=7`$ and $`n=29.`$ For the Thomson problem the $`n=7`$ polyhedron is a regular pentagonal bipyramid (see fig. 2) but for this problem the polyhedron is a symmetry breaking perturbation of this bipyramid, having only a $`C_2`$ symmetry with 2 antipodal points and the remaining 5 points sprinkled around an equatorial band. The symmetry of the extremal configuration of 29 points is $`C_{2v}`$ rather than the $`D_3`$ symmetry of the Thomson problem.

There are a number of theorems proved about the extrema of the energy (3.3) and in particular there is the lower bound  for the minimum

$$E>\frac{1}{2}\frac{2}{3}n^2,$$
(3.4)
which is also a reasonable estimate of the true minimal energy.

## 4 Central Configurations and Related Problems

In this Section we consider point particles whose positions are unconstrained, but which have an additional central force in order to balance a 2-particle interaction.

First, we consider central configurations, which are minima of the energy

$$E=\underset{i}{\overset{n}{}}\underset{j<i}{}\frac{1}{|𝐱_i𝐱_j|}+\underset{i}{\overset{n}{}}\frac{1}{2}𝐱_i^2,$$
(4.1)
where each point $`𝐱_i`$, for $`i=1,\mathrm{},n`$, is now unconstrained and so may take any value in $`\text{}^3.`$ The variation of this energy yields the equilibrium equations

$$𝐱_i+\underset{ji}{}\frac{𝐱_j𝐱_i}{|𝐱_i𝐱_j|^3}=0,$$
(4.2)
in which there is a balance between a repulsive inverse square force between the particles and a linear attraction to the origin.

One physical interpretation of the energy (4.1) arises when the inverse square force is thought of as an electrostatic repulsion between like charges and the linear force as an attraction due to a uniform background of the opposite charge. In this guise the problem originally arose in J.J. Thomson’s static Plum Pudding model of the atom  in which the positive electric charge is smeared out into a uniform ball (the pudding) while the negatively charged electrons correspond to the plums. Although Rutherford’s experiments conclusively demonstrated that this model is not relevant as a theory of atomic structure, it nevertheless continues to offer insights into the structure of metals (with the role of positive and negative charges interchanged) and other condensed matter systems and is often referred to as the One Component Plasma (OCP) model , or sometimes as classical Jellium.

An alternative interpretation of the equilibrium equations (4.2) is that it describes a force balance between gravitating point particles, with an attractive inverse square force law, and a repulsive radial force proportional to the distance from the origin. The repulsive linear force is such as arises in theories with a cosmological constant and also arises naturally if a time dependent homothetic ansatz is used in Newton’s equations of motion. For the gravitational interpretation the appropriate potential function is $`E`$, so minimizing $`E`$ does provide critical configurations, that is, they are solutions of the equilibrium equations (4.2), but they are not minima of the gravitational energy $`E.`$ However, the issue of dynamical stability is more complicated in the gravitational setting. The actual particles are not static, because of the time dependent homothetic ansatz, so the instability of these solutions requires more than just the existence of a negative mode for the energy $`E,`$ and is by no means obvious.

It turns out that the electrostatic interpretation provides a useful insight into the properties of the configurations which minimize the energy (4.1). For example, a lower bound on the energy can be obtained by considering the packing of $`n`$ non-overlapping Thomson type Hydrogen atoms, that is, spheres with a single point charge at their centre but with zero total charge inside the sphere. This bound is given by

$$E\frac{9}{10}n(n^{2/3}1)$$
(4.3)
and is a reasonably good estimate of the true minimal energy, indicating that the sphere packing assumption under which it is derived is a good description of the true minimizing configuration.

For $`3n12`$ the minimal energy configurations are displayed in fig. 3 by plotting spheres of diameter $`d=1.65`$ around each of the points. This illustrates the sphere packing nature of the solutions. The numerical value of 1.65 for the diameter $`d`$ was determined using statistical data from configurations with large values of $`n,`$ though analytic considerations lead to a similar value . For $`n12`$ all the points lie on, or very close to, the surface of a sphere and the symmetry and combinatoric type of each of the configurations matches that for the Thomson problem. Thus for $`n<13`$ the polyhedra associated with this problem are essentially those of the Thomson problem. However, for $`n13`$ this is no longer true and not all the points lie close to the surface of a single sphere. For example, at $`n=13`$ there are 12 points on the vertices of an icosahedron and an additional point at the origin. This may be thought of as a 2-shell structure, with the first shell containing a single point and the second shell containing 12 points. A 2-shell structure persists for all $`13n57`$ and $`n=60,`$ with the arrangement of points within each shell resembling that for the Thomson problem. For example, for $`n=32`$ the inner shell contains 4 points on the vertices of a tetrahedron and the 28 points in the outer shell are also arranged in a tetrahedrally symmetric configuration, as suggested by the symmetry of the Thomson problem in Table 2. These two tetrahedral arrangements are appropriately aligned so that the whole structure has tetrahedral symmetry, and this gives the $`n=32`$ configuration a particularly low energy.

The number of shells increases with $`n`$ and so for $`n`$ up to around 1000 points we may picture the configuration as points which sit at the vertices of a set of nested polyhedra. In fig. 4a we display, using the same sphere packing presentation as in fig. 3, a low energy local minimum configuration containing 500 points, which is a good candidate for the global minimum. In fig. 4b we present a slice through the centre of this configuration, highlighting the 5 shells by alternately shading the shells light and dark grey. At around 1000 points the shell-like structure begins to break down, with the distinction between the shells becoming blurred. For larger values of $`n`$ the configuration resembles a random close packing of hard spheres, similar to Bernal’s model of liquids. The configuration tends towards having a constant density, with 2-point and 3-point probability distributions agreeing to a high precision with those of a uniform distribution of points inside a ball . There is numerical evidence  for a transition, at some value between 11000 and 15000 points, to a body centred cubic structure as the minimal energy arrangement.

As we have seen, the points which minimize the energy (4.1) lie on the vertices of a single polyhedron only for $`n12,`$ and for larger $`n`$ nested polyhedra appear since the points do not all lie close to the surface of a single sphere. However, there is a variation of the central configuration energy which, for all values of $`n`$, does appear to have all the points lying close to the surface of a sphere . This involves replacing the Coulomb energy, the first term in (4.1), by the energy (3.3), discussed in Section 3 when studying points on the sphere which maximize the sum of their mutual separations. The modified energy is given by

$$E=\underset{i}{\overset{n}{}}\underset{j<i}{}|𝐱_i𝐱_j|+\underset{i}{\overset{n}{}}\frac{1}{2}𝐱_i^2,$$
(4.4)
where each of the $`n`$ points $`𝐱_i`$ is again unconstrained.

For the minimal energy configurations all $`n`$ points lie on, or very close to, the surface of a sphere whose radius grows linearly with $`n`$ and is well approximated by the formula $`r=\frac{2n}{3}\frac{1}{2n}.`$ The arrangement of the points is essentially the same as for the energy (3.3), when the points are contrained to lie precisely on this sphere. This observation allows the use of the estimate (3.4) to provide the approximation

$$E=\frac{2}{9}n^3+\frac{1}{3}n\frac{1}{8}$$
(4.5)
which is a good estimate of the true minimal energy value.

The energy function (4.4) appeared in the study of monopole scattering , as we now briefly describe. BPS monopoles are topological solitons in three space dimensions and the equation describing a static $`n`$-monopole solution has a moduli space of dimension $`4n.`$ The $`4n`$ parameters may be thought of as describing a position and phase for each of the $`n`$ monopoles and the low energy scattering of monopoles can be approximated by geodesic motion on the moduli space . For $`n`$ fundamental monopoles in an $`SU(n+1)`$ gauge theory the metric on the moduli space is the hyperkähler Lee-Weinberg-Yi metric , which is known explicitly. There are geodesics which describe a time dependent scaling solution, providing the monopole positions satisfy a set of algebraic constraints. These constraints are precisely the equations satisfied by the critical points of the energy function (4.4), and so minima of this energy yield geodesics, which have an interpretation in terms of monopole scattering, with the points identified as the positions of the monopoles. These solutions describe the scattering of $`n`$ monopoles which lie on the vertices of a bouncing polyhedron; the polyhedron contracts from infinity to a point, representing the spherically symmetric $`n`$-monopole, and then expands back out to infinity.

## 5 Lennard-Jones Clusters

In the previous Section we studied unconstrained particles with a repulsive 2-body force and an additional linear force producing attraction to the origin. In this Section we discuss the situation in which the particles are acted upon by two 2-body forces with opposite characters, that is, one force is repulsive and the other is attractive, leading to a finite non-zero separation at which two particles feel no mutual force.

A particularly interesting example is the Lennard-Jones interaction energy

$$E=\underset{i}{\overset{n}{}}\underset{j<i}{}\left\{\frac{1}{|𝐱_i𝐱_j|^{12}}\frac{2}{|𝐱_i𝐱_j|^6}\right\}$$
(5.1)
which is a good model for rare gas microclusters . A microcluster is an aggregate of a small number of atoms, where an appreciable number of the atoms reside at the surface of the structure. For microclusters of rare gases the most relevant force which binds the atoms is a weak van der Waals force, and this is well approximated by the classical Lennard-Jones energy.

In (5.1) we have scaled the length and energy units so that two atoms a unit distance apart feel no mutual force. For $`3n7`$ the symmetry of the energy minimizing configuration agrees with that shown in Table 2, with the atoms sitting at the vertices of an equilateral triangle, tetrahedron, triangular bipyramid, octahedron and pentagonal bipyramid respectively, in qualitative agreement with the polyhedra displayed in fig. 2. However, for $`n8`$ the structures which emerge are, generically, quite different from the problems we have considered so far, although they are connected to polyhedra in a slightly different way.

The minimal energy arrangement of atoms is, almost always, obtained from a filling and partial filling of the vertices of Mackay icosahedra. Consider a sphere surrounded by 12 identical spheres on the vertices of an icosahedron. As pointed out by Mackay  one may consider the icosahedron as the first shell in a sequence of shells, $`s=1,2,3,\mathrm{}`$. Each shell contains $`10s^2+2`$ spheres and is packed around the previous one in a way that preserves the icosahedral symmetry. Clearly this leads to a sequence of numbers 13,55,147,… in which an outer shell and all inner shells are completely filled. These complete Mackay icosahedra are the minimal energy Lennard-Jones configurations for these special values of $`n.`$ In fig. 5 we present the $`n=55`$ Lennard-Jones cluster by plotting spheres of unit diameter around each of the 55 atoms. The outer shell containing 42 atoms is visible and surrounds 12 atoms on the vertices of an icosahedron with a single atom at its centre. Remarkably, as first demonstrated by Northby , partially filling the outer shell and completely filling the inner shells often produces the minimal energy configuration. For example, the minimal energy arrangement for 12 atoms is obtained from the $`n=13`$ Mackay icosahedron by removing an atom from a vertex of the icosahedron, not by removing the atom at the centre. Thus the symmetry of the $`n=12`$ minimal energy configuration is only $`C_{5v}`$ and not the more symmetric icosahedral arrangement obtained by placing all 12 atoms on the vertices of an icosahedron.

There are a few values of $`n`$ for which the minimal energy configuration is not based on Mackay icosahedra  and these are difficult to find numerically because of the enormous number of local minima which exist for this problem. For example, even at $`n=13`$ numerical methods have computed 1467 different local minima .

Using electron diffraction techniques experimental studies  of argon microclusters in nozzle beams have revealed a remarkable agreement with the icosahedral based structures predicted by minimization of the simple Lennard-Jones energy. Also, intensity anomalies coincide with the particularly stable atom numbers associated with complete Mackay icosahedra.

## 6 Geometric Energies

So far we have seen two situations in which minimal energy configurations have the particles located at the vertices of a single polyhedron. The first is where the particles are constrained to lie on the surface of a sphere and the second is the energy (4.4) in which a 2-body repulsive force for unconstrained particles is balanced by an attraction towards the origin. In this Section we describe some geometric energies with multi-particle forces which produce polyhedral minimizers and solve the scaling problem in a novel way, by being scale invariant.

To construct our first geometric energy consider $`n`$ distinct ordered points, $`𝐱_i\text{}^3`$ for $`i=1,\mathrm{},n.`$ For each pair $`ij`$ define the unit vector

$$𝐯_{ij}=\frac{𝐱_j𝐱_i}{|𝐱_j𝐱_i|}$$
(6.1)
giving the direction of the line joining $`𝐱_i`$ to $`𝐱_j.`$ Now let $`t_{ij}\text{}\text{}^1`$ be the point on the Riemann sphere associated with the unit vector $`𝐯_{ij}`$, via the identification $`\text{}\text{}^1S^2,`$ realized as stereographic projection. Next, set $`p_i`$ to be the polynomial in $`t`$ with roots $`t_{ij}`$ ($`ji`$), that is

$$p_i=\alpha _i\underset{ji}{}(tt_{ij})$$
(6.2)
where $`\alpha _i`$ is a certain normalization coefficient (see ref. for full details). In this way we have constructed $`n`$ polynomials which all have degree $`n1,`$ and so we may write $`p_i=_{j=1}^nd_{ij}t^{j1}.`$ Finally, let $`d`$ be the $`n\times n`$ matrix with entries $`d_{ij},`$ and let $`D`$ be its determinant

$$D(𝐱_1,\mathrm{},𝐱_n)=\text{det}d.$$
(6.3)
This geometrical construction is relevant to the Berry-Robbins problem , which is concerned with specifying how a spin basis varies as $`n`$ point particles move in space, and supplies a solution provided it can be shown that $`D`$ is always non-zero. For $`n=2,3,4`$ it can be proved that $`D0`$  and numerical computations  suggest that $`|D|1`$ for all $`n,`$ with the minimal value $`|D|=1`$ being attained by $`n`$ collinear points.

The geometric energy is the $`n`$-point energy defined by

$$E=\mathrm{log}|D|,$$
(6.4)
so minimal energy configurations maximize the modulus of the determinant.

This energy is geometrical in the sense that it only depends on the directions of the lines joining the points, so it is translation, rotation and scale invariant. Remarkably, the minimal energy configurations, studied numerically  for all $`n32,`$ are essentially the same as those for the Thomson problem displayed in fig. 2. The points lie on, or very close to, the surface of a sphere, though of course the radius and centre of the sphere are now arbitrary. The symmetries and combinatorial types agree in all cases and plots of the associated polyhedra cannot be distinguished from those in fig. 2. It is expected that the points lie close to the surface of a sphere for all values of $`n`$, though the numerical evidence is currently only available for $`n32.`$ It would be interesting to see if the similarity with the Thomson problem continues for larger values of $`n,`$ or whether some qualitative differences arise for $`n`$ sufficiently large.

A fairly accurate approximation to the minimal energy value is obtained using the quadratic fit

$$E(n)=an^2+bn+4a2b$$
(6.5)
where $`a=0.143`$ and $`b=0.792.`$

The geometrical energy (6.4) may be interpreted as a volume in a higher dimensional space  and this point of view may provide a new perspective on configurations in the Thomson problem.

Often a complicated multi-particle energy function can be expanded as a sum of pure $`k`$-particle energies, starting with $`k=2,`$ which may be the dominant contribution. For just 2 particles the geometrical energy (6.4) is independent of their positions, so an expansion in terms of $`k`$-particle energies must start with $`k=3.`$ For 3 points the energy (6.4) may be written as

$$E^{(3)}=\mathrm{log}\{\frac{3}{4}+\frac{1}{4}(\mathrm{cos}\theta _1+\mathrm{cos}\theta _2+\mathrm{cos}\theta _3)\}$$
(6.6)
where $`\theta _1,\theta _2,\theta _3`$ are the angles in the triangle formed by the 3 points. In this form it is clear that the minimal value of $`E^{(3)}`$ is $`\mathrm{log}(9/8),`$ obtained by the equilateral triangle $`\theta _1=\theta _2=\theta _3=\pi /3.`$ The fact that this 3-particle energy might be the dominant part of the full energy (6.4) motivates the study of the second geometrical energy

$$E_\mathrm{\Delta }=\frac{6}{n(n1)(n2)}\underset{i>j>k}{}\mathrm{log}\{\frac{3}{4}+\frac{1}{4}(\mathrm{cos}\theta _1+\mathrm{cos}\theta _2+\mathrm{cos}\theta _3)\}$$
(6.7)
where $`\theta _1,\theta _2,\theta _3`$ are the angles in the triangle formed by the 3 points $`𝐱_i,𝐱_j,𝐱_k.`$ The sum runs over all triples of points and the prefactor counts the number of triples, so that the energy is the average 3-particle energy per triangle. A numerical study  of the minimal energy configurations for the triangular energy (6.7) confirms that it reproduces the arrangements of points for the full energy (6.4) to a good accuracy, with the positions of all the particles differing by less than $`1\%`$ in all cases.

It is intriguing that the 3-particle energy (6.6) has arisen in a different physical context . This concerns quantum many-body problems for which eigenstates can be found explicitly. It turns out that the addition of precisely this 3-body interaction allows the explicit computation of some eigenstates (including the ground state) of less tractable Hamiltonians with only 2-body forces.

Minimal energy configurations for the multi-particle energy (6.4) may also be studied for $`n`$ points in the plane. The results for $`2n15`$ are perhaps not surprising, with the $`n`$ points lying on a circle and forming the vertices of a regular $`n`$-gon. However, for $`n=16`$ the minimal energy configuration consists of a regular 15-gon on a circle and a single point at the origin. The pattern of an $`(n1)`$-gon plus one point at the centre continues until $`n=23,`$ at which point the configuration comprizes a 21-gon plus 2 points placed in the interior of the circle equidistant from its centre and lying on a diameter. At $`n=28`$ a further point enters the interior of the circle, producing a 25-gon with an equilateral triangle inside. At $`n=33`$ another point enters the interior of the circle, leading to a 29-gon with a square arrangement at the interior. Note that the points in the interior are always arranged in the minimal energy configuration of that number. We refer to the sequence of numbers, $`n=16,23,28,33,\mathrm{}`$ at which an additional point enters the interior of the circle, as the jumping values.

These planar configurations are qualitatively similar to the global minima for the Coulomb energy (3.1) for point charges in a disk . The same patterns of points emerge in the Coulomb case, though the jumping values are shifted to the sequence $`n=12,17,19,22,\mathrm{}.`$ Thus the jumps occur earlier and more frequently for the Coulomb energy. In the Coulomb problem the number of shells increases for even larger values of $`n`$ and we expect a similar phenomenon for the planar geometric energy.

## 7 Fullerenes

A particularly interesting class of trivalent polyhedra occur with $`F`$ faces where $`F12.`$ They are composed of 12 pentagons and $`F12`$ hexagons. The trivalent property together with Euler’s formula (2.1) then determines that the numbers of vertices and edges are given by $`V=2F4`$ and $`E=3F6.`$ We refer to a polyhedron of this type as a Fullerene polyhedron, the name being taken from a particular application which we shall discuss in this Section. The first Fullerene polyhedron has $`F=12`$ and is the dodecahedron. Another interesting Fullerene with icosahedral symmetry occurs when $`F=32`$, and is the truncated icosahedron, which can be obtained from an icosahedron by ‘chopping off’ each of the 12 vertices, leaving 12 pentagons and 20 hexagons. The number of combinatorially different Fullerenes grows rapidly with $`F.`$ For example, although the dodecahedron is the unique Fullerene with $`F=12,`$ there are already 40 different Fullerenes with $`F=22`$ . Clearly, the dual of a Fullerene is a deltahedron in which either 5 or 6 triangles surround a vertex, these two cases being termed pentamers and hexamers respectively. The polyhedra which have arisen in previous Sections, with vertices given by the positions of energy minimizing point particles, are therefore generically dual to Fullerene polyhedra, once the number of particles is at least 20.

Fullerene polyhedra have become of great interest in recent years due to their unexpected appearance in carbon chemistry. Natural carbon can exist in several forms, such as graphite and diamond, but there is another form, called Fullerenes. Fullerenes are large carbon-cage molecules, by far the most common being the $`C_{60}`$ buckyball , whose discovery was rewarded with the 1996 Nobel Prize in Chemistry. The carbon atoms sit at the vertices of a Fullerene polyhedron (as defined above), with the bonds represented by the edges of the polyhedron. Although carbon is quadrivalent, the polyhedron is trivalent since each carbon atom is linked to two others by a single bond and to one further carbon atom by a double bond; the difference in lengths between a double and single bond is small and so can be neglected. As an example, the 60 atoms in the buckyball are located on the vertices of a truncated icosahedron, a model of which is displayed in fig. 6.

Other Fullerenes are also common, particularly $`C_{70},C_{76}`$ and $`C_{84},`$ and have been found to exist in interstellar dust as well as in geological formations on Earth. As mentioned above, there is a rapid growth in the number of different Fullerenes as the number of carbon atoms increases, and it is a challenging task to catalogue and understand the properties of all possible Fullerenes, as well as predict, by energy minimization, those most likely to be found in experiments. However, simple geometrical rules, such as separating the pentagonal faces, appear to play an important role .

## 8 Skyrmions

In the previous Sections we have dealt with energy minimizing configurations of point particles, but in this Section we turn to a classical field theory whose solutions are also related to polyhedra.

The Skyrme model  is a nonlinear field theory whose classical soliton solutions, called Skyrmions, are candidates for an effective description of nuclei with an identification between the number of nucleons and solitons.

The basic field of the model is a 4-component unit vector, $`\mathit{\varphi }(𝐱)=(\varphi _1,\varphi _2,\varphi _3,\varphi _4)`$ with $`\mathit{\varphi }\mathit{\varphi }=1.`$ The field is defined throughout $`\text{}^3`$ and satisfies the boundary condition that $`\mathit{\varphi }(0,0,0,1)`$ as $`|𝐱|\mathrm{}.`$ This boundary condition compactifies space so that topologically $`\mathit{\varphi }`$ is a map between two 3-spheres. This map has an integer-valued winding number, $`B,`$ which is just the degree of the map, and counts the number of solitons in a given field configuration. In the application to nuclear physics, $`B`$ is identified with baryon number, that is, the number of nucleons.

The image under $`\mathit{\varphi }`$ of an infinitesimal sphere of radius $`ϵ`$ and centre $`𝐱\text{}^3`$, to leading order in $`ϵ`$, is an ellipsoid with principal axes $`ϵ\lambda _1,ϵ\lambda _2,ϵ\lambda _3.`$

In terms of this deformation the baryon number can be computed as the integral

$$B=\frac{1}{2\pi ^2}\lambda _1\lambda _2\lambda _3d^3x$$
(8.1)
and the static energy of the model is defined to be

$$E=\frac{1}{12\pi ^2}\lambda _1^2+\lambda _2^2+\lambda _3^2+\lambda _1^2\lambda _2^2+\lambda _2^2\lambda _3^2+\lambda _3^2\lambda _1^2d^3x.$$
(8.2)
A simple inequality shows that the energy is bounded from below by the baryon number, that is, $`EB,`$ which is known as the Faddeev-Bogomolny bound. It is easy to see that this bound can not be attained for any non-trivial field configuration. The mathematical problem is to compute, for a given integer $`B,`$ the minimal energy field configuration with baryon number $`B.`$ Using numerical methods, and a powerful parallel machine, minimal energy Skyrmions have been computed  for all $`B22.`$ In fig. 7 we present surfaces of constant baryon density (the integrand in equation (8.1)) for the minimal energy Skyrmions with $`1B8.`$ Each Skyrmion is also labelled by the point symmetry group of the baryon density (or equivalently energy density).

The $`B=1`$ Skyrmion is spherically symmetric  but for $`B=2`$ the Skyrmion has only an axial symmetry , with a toroidal structure for the baryon density isosurface. For $`B>2`$ the baryon density is localized around the edges (and especially vertices) of a polyhedron, which for $`B=3`$ and $`B=4`$ is a tetrahedron and cube respectively . From fig. 7 it can be seen that each of the polyhedra is trivalent and contains $`2B2`$ faces. This suggests a possible connection with Fullerene polyhedra which have $`F=2B2`$ faces, or equivalently $`V=4B8`$ vertices, for $`B7.`$ In fig. 8 we present baryon density isosurfaces for minimal energy Skyrmions with $`7B22,`$ together with models of the associated polyhedra. Generically, the polyhedra are of the Fullerene type, for example, $`B=7`$ is the dodecahedron and $`B=17`$ has $`V=60`$ vertices forming the truncated icosahedron of the buckyball. Two of the configurations are not of the Fullerene type ($`B=9,13`$), as they contain quadrivalent vertices, but they can be understood as deformations of Fullerene polyhedra .

The baryon density isosurfaces displayed in fig. 7 are qualitatively similar to energy density isosurfaces for BPS magnetic monopoles , which are another kind of soliton. The equation for static monopoles is integrable and this allows exact results to be proved for monopoles, which can then be used as a guide for studying Skyrmions. In particular, there is an exact correspondence between the moduli space of static $`B`$-monopoles, and degree $`B`$ rational maps between Riemann spheres . This motivated the development of an approximate ansatz for Skyrmions in terms of rational maps , which has proved remarkably successful in capturing both the qualitative and quantitative features of Skyrmions. Furthermore, this ansatz depends on only a (small) finite number of parameters, and induces an energy function on the moduli space of rational maps. Thus numerical computations of minimal energy maps can be performed with much less effort than minimizing the full Skyrme energy function, and yet produce results which are in good agreement with the full field theory .

A Skyrmion polyhedron has $`2B2`$ faces, so taking its dual yields, generically, a deltahedron with $`n=2B2`$ vertices. An inspection of the symmetries of the minimal energy Skyrmions, presented in the labels in figs. 7 and 8, shows that quite often the symmetry of the minimal energy $`B`$-Skyrmion agrees with the symmetry of the solution of the Thomson problem (see Table 2) for $`n=2B2`$ particles on the sphere. More precisely, the symmetries match for the two problems in 17 out of the 22 cases. Moreover, a closer inspection reveals that in these 17 cases not only do the symmetry groups match, but the combinatorial types of the Skyrmion polyhedron and the dual of the Thomson polyhedron are identical. The 5 examples that do not coincide, $`B=5,9,10,19,22`$ shows that the topography of the two energy functions is slightly different and suggests that the same factors which determine the polyhedron (or its dual) are important, but perhaps with slightly different weightings. The fact that there is often an agreement for the two problems motivated the study  of icosahedral Skyrmions with values of $`B`$ for which the solution of the Thomson problem with $`n=2B2`$ points has icosahedral symmetry. The results appear to support a connection between the two problems and suggests icosahedral candidates for minimal energy Skyrmions with certain large values of $`B.`$ As an example, the baryon density isosurface shown in fig. 9 is an icosahedrally symmetric Skyrmion with $`B=97.`$ It has very low energy and is a good candidate for the minimal energy 97-Skyrmion.

## 9 Conclusion

In this review we have discussed a range of problems in physics, chemistry and mathematics which all yield polyhedral solutions. Mainly, the problems we have addressed concern minimizing the energy of point particles, with the result that the particles are arranged on the vertices of a polyhedron. Sometimes the system involves a single repulsive 2-particle interaction, and the points are constrained to lie on the surface of a sphere, so the emergence of a polyhedron is perhaps not so surprising – though the patterns and symmetries of the polyhedra often are. Perhaps more surprising, is the emergence of polyhedra when no constraints are placed on the particle positions, and yet the particles continue to be arranged on, or very close to, the surface of a sphere, and yield virtually the same polyhedral solutions. We also discussed a field theory in which polyhedra arise in a slightly different context, as structures around which the charge density of a soliton solution is localized, and mentioned an example of how a comparison with point particle systems can be used to gain some insight.

Even very simple interactions can yield complex structures and surprising results. Although the use of modern computers is vital in determining minimal energy arrangements, often a geometrical point of view can lead to new insights. As we have seen, on many occasions the geometry can be universal and progress made in one area can be directly applied to several different situations, leading to advances in a wide range of apparently unrelated disciplines.

## Acknowledgements

PMS acknowledges the EPSRC for an advanced fellowship.


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# New results for the virial coefficients of 𝐷–dimensional hard spheres

## Abstract

Exact results are given for the fourth virial coefficient of hard spheres in even dimensions up through 12. The fifth and sixth virial coefficients are numerically computed for dimensions 2 through 50 and it is found that the sixth virial coefficient is negative for $`D6.`$ Numerical studies are made of the contributing Ree Hoover diagrams up to order 17. It is found for $`D3`$ that for large order a class of diagrams we call “loose packed” dominates and the rate of growth of these diagrams is used to study bounds on the radius of convergence.

The virial series for the pressure

$$\frac{P}{k_BT}=\rho +\underset{k=2}{\overset{\mathrm{}}{}}B_k\rho ^k,$$
(1)
for hard particles of diameter $`\sigma `$ where the pair potential $`U(𝐫)`$ is $`+\mathrm{}`$ for $`|𝐫|<\sigma `$ and $`0`$ otherwise, has been studied in dimensions two and three for over 100 years. However, despite the long history of this problem, the only rigorous information of the radius of convergence comes from the upper bound of Lebowitz and Penrose Lebowitz and Penrose (1964) that $`|B_k/B_2^{k1}|13.8^{k1}/k`$ which in terms of the packing fraction $`\eta =B_2\rho /2^{D1}`$ gives convergence for $`|\eta |0.145/2^D`$. For $`D=3`$ this gives a lower bound of $`0.018`$ which is much less than the packing fraction at which freezing occurs of $`\eta _f=0.49`$ Alder and Wainwright (1957); Hoover and Ree (1968).

Our numerical knowledge of the virial expansion for $`D=2,3`$ is compactly summarized in Table 1. Virial coefficients have also been calculated for hard spheres in dimensions higher than three in Ree and Hoover (1964a); Loeser et al. (1993); Luban and Baram (1982); Bishop et al. (1999).

There have been many attempts to estimate a radius of convergence and to find an approximate low density form for the equation of state based on these first few virial coefficients. In three dimensions these approximates may be grouped into three classes in terms of the location of the leading singularity in the $`\eta `$ plane. Either there is (1) a high order pole Thiele (1963); Wertheim (1963); Guggenheim (1965); Carnahan and Starling (1969) at $`\eta =1`$, (2) a simple pole Hoover and Ree (1968); Ree and Hoover (1964b); E. J. Janse van Rensburg (1993); Hoste and Dael (1984); Goldman and White (1988) at or near the packing fraction $`\eta _{cp}=0.74048\mathrm{}`$ of closest packed spheres, or (3) a fractional power law divergence Fevre (1972); Ma and Ahmadi (1986); Jasty et al. (1987); Song et al. (1988) at or near the “random close packed” density $`\eta _{rcp}=0.64`$ as defined by Bernal (1964).

All of these approximates have radii of convergence greater than the endpoints of the numerically determined Alder and Wainwright (1957); Hoover and Ree (1968) first order phase transition $`\eta _f=0.49`$ and $`\eta _s=0.54`$; because of this it is often assumed that the virial expansion for hard spheres is analytic at the freezing density $`\eta _f`$. This analyticity assumption is incorporated in most of the phenomenological theories used to describe freezing Kirkwood and Monroe (1940); Ramakrishnan and Yussouff (1979); Haymet and Oxtoby (1986). There is clearly a large discrepancy between the lower bound on the radius of convergence and the assumption of analyticity at $`\eta _f`$.

Furthermore all the known virial coefficients for $`D=2,3,4,5`$ are positive and this positivity is often built into the approximate equations of state by having the leading singularity on the positive real axis. But the possibility of negative virial coefficients was suggested by Temperley Temperley (1957) as far back as 1957, and in 1964 it was shown Ree and Hoover (1964a) that $`B_4`$ is negative for $`D8`$. The sixth and seventh virial coefficients are negative for parallel hard cubes Hoover and Rocco (1962) and oscillatory signs are found in models of hard squares Baxter (1970) and hard hexagons Baxter (1980); Joyce (1988). Consequently there is no a priori reason to expect the leading singularity to be on the real axis.

We have studied these questions of sign change and rate of growth of the virial coefficients by numerically, and for $`B_4`$ analytically, evaluating selected Ree Hoover diagrams for orders up through 17. We use the definitions and notations adapted from Ree and Hoover (1964c). In particular, for diagrams of $`k`$ points which contribute to $`B_k`$, each point is connected to each other point either by an $`f`$ bond that corresponds to the function $`f(𝐫)`$ which is $`1`$ for $`|𝐫|<\sigma `$ and $`0`$ otherwise, or by a bond $`\stackrel{~}{f}=1+f.`$ In drawing the diagrams we need only specify either $`f`$ bonds (represented by solid lines) or $`\stackrel{~}{f}`$ bonds, not both. For example the fourth virial coefficient is given by

$$B_4=\frac{1}{4}\mathrm{}\frac{3}{8}\text{}=\frac{1}{4}\text{}\frac{3}{8}\text{}.$$
(2)
The first expression in Eq. 2 is the expansion in Ree-Hoover graphs with $`\stackrel{~}{f}`$ bonds, while the second is the same expansion but with only $`f`$ bonds shown.

The integrals in Eq. 2 have been previously evaluated analytically only for $`D=2`$ Rowlinson (1964); Hemmer (1964) and $`3`$ Boltzmann (1899); J. J. van Laar (1899); Nijboer and L. van Hove (1952). We have extended these analytic computations for even dimensions up through $`D=12.`$ The results are shown in Table 2. Details of the computation will be published elsewhere.

To investigate the phenomena of negative virial coefficients further we have made a Monte-Carlo evaluation of $`B_4,B_5,`$ and $`B_6`$ for dimensions up to 50. The method used allows the calculation of $`B_k`$ for dimensions $`Dk1`$, including non-integer dimensions, and will be reported elsewhere. The results for integer dimensions up to 12 are shown in Table 3 where the entries for $`B_6`$ in $`D=4`$ and $`5`$ are from Bishop et al. (1999). For dimensions higher than 12 these $`B_k/B_2^{k1}`$ approach zero in a monotonic fashion. From an interpolation of these results we see that $`B_4`$ becomes negative at $`D=7.73`$, $`B_6`$ becomes negative at $`D5.3,`$ and that while $`B_5/B_2^4`$ is always positive it is not monotonic. The fact that the zero crossing of $`B_k`$ has decreased from $`7.73`$ to $`5.3`$ as $`D`$ increases from 4 to 6 suggests that it is plausible that the zero crossing for $`B_8`$ occurs close to $`D=4.`$

To proceed further we separate the Ree-Hoover diagrams with $`k`$ points into classes with $`mk`$ points which are the end points of $`\stackrel{~}{f}`$ bonds. We designate the value of a diagram in this class, including its combinatorial coefficient, as $`B_k[m,i]`$ where $`i`$ is an arbitrary label specifying the graph with given $`k`$ and $`m.`$ If the graph $`B_k[m,i]`$ exists for $`k=m`$ then it will continue to exist for $`k>m.`$ There is one graph in the class $`B_k[0,i]`$, one in the class $`B_k[4,i]`$ three in the class $`B_k[5,i]`$, and 18 in the class $`B_k[6,i].`$

For the diagram with $`m=0`$ the absence of $`\stackrel{~}{f}`$ bonds forces the points to all lie within a distance $`\sigma `$ of each other. We define any sequence of diagrams with increasing number of points as being “close packed” if the maximal volume of the convex hull of $`k`$ points approaches a constant as $`k\mathrm{}`$. As such, any sequence with $`m`$ and $`i`$ fixed is a close packed sequence of diagrams. We have numerically studied $`B_k[0,1]`$, $`B_k[4,1]`$, and all graphs in $`B_k[5,i]`$ for many values of $`k`$ and $`D.`$ Two examples are shown in Tables 4 and 5.

In contrast to the close packed diagrams, we call diagrams $`B_k[k,i]`$ for which many points are forced to be more than a distance of $`\sigma `$ apart “loose packed”. One sequence of loose packed diagrams is the $`k`$ point ring of $`f`$ bonds which we denote by $`𝖱`$, for which numerical values are shown in Table 6. We have found numerically for fixed $`k`$ that as $`D\mathrm{}`$ this ring diagram is larger than all other studied. We therefore make the following

Conjecture: For fixed $`k`$, $`lim_D\mathrm{}B_k/𝖱=1.`$ In particular the sign of $`B_k`$ for large $`D`$ is $`(1)^{k1}.`$

For fixed $`D`$, we find that for $`k`$ up to 7 the largest diagrams are of the form of a ring with “insertions” where one point of the ring is replaced by a cluster of points connected by $`f`$ and $`\stackrel{~}{f}`$ bonds. We thus may define a sequence of loose packed diagrams which consist of ring diagrams with an inserted diagram. Note that the contribution of these sequences to the virial coefficient alternate in sign, whereas close packed diagrams always contribute with the same sign. The smallest possible insertions have 4 points, of which there are two examples. The larger of these is given in Table 7 where the type of insertion is indicated in the figure caption. Multiple insertions are possible but never dominate for the values of $`k`$ we have studied.

The data of Tables 47 differ in the two cases $`D=2`$ and $`D3`$ in the following respect. For $`D=2`$ the close packed diagrams $`B_k[0,1]`$ and $`B_k[4,1]`$ are larger than the loose packed diagrams $`B_k[k,i]`$ we have considered, whereas for $`D3`$ the loose packed diagrams rapidly dominate the close packed diagrams for large $`k`$. Consequently we will consider the two cases separately.

For $`D=2`$ an examination of Tables 47 indicates that all diagrams are roughly of the same order of magnitude. A measure of the relative size of the close packed to the loose packed diagrams is given by the ratio $`|B_k[k,1]/B_k[0,1]|`$ which increases from $`0.0299`$ to $`0.184`$ as $`k`$ increases from 4 to 15 ($`0.382`$ when $`k=17`$). It can be argued that if this increase continues then eventually the loose packed diagrams will dominate, but such a conclusion requires further computations. The data can be interpreted to say there is a qualitative difference between $`D=2`$ and $`D3.`$ This interpretation may be correct but is not compelling.

For $`D3`$ the loose packed diagrams $`B_k[k,i]`$ rapidly dominate for large $`k`$ the close packed diagrams $`B_k[m,i]`$ for fixed $`m`$ and in particular $`|B_k[k,1]|`$ first becomes larger than $`B_k[0,1]`$ for $`k=9`$ in $`D=3`$, $`k=7`$ in $`D=4`$, and $`k=6`$ in $`D=5`$. Further studies indicate that $`B_k[k,i]`$ even dominates $`B_k[k1,i]`$ for large $`k.`$ Thus in order to determine the radius of convergence we will restrict our attention to the diagrams belonging to $`B_k[k,i].`$

We see in Table 6 that the Ree-Hoover ring diagram $`B_k[k,1]/B_2^{k1}`$ increase in magnitude for $`D4`$ when $`k`$ is sufficiently large. In $`D=3`$ the data of Table 6 can be interpreted as either having a minimum near $`k=1`$ or possibly approaching a constant as $`k\mathrm{}`$.

The largest diagram shown is the four point insertion $`B_k[k,2]`$ of Table 7. It seems clear that for $`D4`$ this diagram will always be bigger than the Ree-Hoover ring but the ratio seems to grow only as a power of $`k`$. We believe the same behavior happens for $`D=3`$ but it is more difficult to see with the precision given in the tables.

From these and other numerical studies we conjecture that the exponential rate of growth of the ring and ring diagrams with insertions is the same.

To estimate the rate of growth we concentrate on the Ree-Hoover ring of Table 6. We note that the absolute value of this diagram must be strictly less than the absolute value of the Mayer ring diagram which is obtained by replacing all the $`\stackrel{~}{f}`$ bonds by unity. The Mayer ring may be expressed as a single integral Katsura and Abe (1963), and from this we obtain

$$\left|\frac{B_k[k,1]}{B_2^{k1}}\right|\frac{(k1)(2\pi )^{\frac{kD}{2}}}{2k\mathrm{\Omega }_{D1}^{k2}}_0^{\mathrm{}}𝑑xx^{D1}\left[\frac{J_{D/2}(x)}{x^{D/2}}\right]^k,$$
(3)
where $`\mathrm{\Omega }_{D1}2\pi ^{D/2}/\mathrm{\Gamma }(D/2)`$ and $`J_{D/2}(k)`$ is the Bessel function of the first kind. The large $`k`$ behavior of this integral is obtained by steepest descents and thus we have as $`k\mathrm{}`$

$$\left|\frac{B_k[k,1]}{B_2^{k1}}\right|\frac{(k1)(1+D/2)^{D/2}}{k^{1+D/2}\mathrm{\Gamma }(1+D/2)}\mathrm{\hspace{0.25em}2}^{k2}.$$
(4)
From Table 6 we see that for all $`D`$ the ratios $`B_{k+1}[k+1,1]/(B_2B_k[k,1])`$ are all substantially below this bound of $`2`$. If the data in Table 6 are extrapolated to say for $`D=3`$ that $`B_k[k,1]`$ goes to a constant (or a power of $`k`$) as $`k\mathrm{}`$ then we see that the radius of convergence of the sum of Ree-Hoover ring diagrams is $`\eta _{rh}=0.25.`$ At worst the ratios in Table 6 for $`D=3`$ are bounded below by $`0.91`$ as $`k\mathrm{}`$ which leads to a radius of convergence of $`\eta _{rh}=0.27`$. This radius of convergence is substantially less than the freezing density of $`\eta _f=0.49.`$ Similarly we estimate from Table 6 that in $`D=4`$ the radius of convergence of Ree-Hoover rings is $`\eta _{rh}0.12`$ and in $`D=5`$ is $`\eta _{rh}0.052`$ which are to be compared with the freezing densities $`\eta _f=0.31`$ in $`D=4`$ and $`\eta _f=0.19`$ in $`D=5`$ obtained from Michels and Trappeniers (1984); Luban and Michels (1990); Finken et al. (2001). The alternation of sign of the ring means that the leading singularity of the sum of these diagrams is on the negative $`\eta `$ axis.

If all loose packed diagrams $`B_k[k,i]`$ had the sign $`(1)^{k1}`$ of the Ree-Hoover ring diagram then the estimates of $`\eta _{rh}`$ found above would be an upper bound on the radius of convergence of the virial expansion. However for every order $`k`$ both signs occur in the class $`B_k[k,i]`$ and in particular the diagram $`B_k[k,2]`$ is larger than and has the opposite sign from $`B_k[k,1].`$ Therefore cancellations of diagrams within the class $`B_k[k,i]`$ can occur and as evidence of such cancellation we note that the virial coefficient $`B_8/B_2^7`$ of Table 1 for $`D=3`$ is smaller than both $`B_8[8,1]`$ and $`B_8[8,2]`$, and has the opposite sign to the ring diagram $`B_8[8,1]`$.

However, the diagrams $`B_k[k,2]`$ also alternate in sign, and by themselves lead to a singularity on the negative real axis. If this singularity is to be avoided extensive cancellation must take place beyond what can be seen in the virial coefficients up through order 8 as given in Table 1. From this point of view we see that a detailed study of diagrams for orders substantially greater than 8 is needed to substantiate any claim concerning the radius of convergence of the virial series for hard spheres. None of the approximate equations of state for hard spheres Thiele (1963); Wertheim (1963); Guggenheim (1965); Carnahan and Starling (1969); Hoover and Ree (1968); Ree and Hoover (1964b); E. J. Janse van Rensburg (1993); Hoste and Dael (1984); Goldman and White (1988); Fevre (1972); Ma and Ahmadi (1986); Jasty et al. (1987); Song et al. (1988) includes diagrams of such high order. We therefore conclude that there is no existing evidence to support the claim that the virial expansion converges beyond the freezing density $`\eta _f`$ of hard spheres.

###### Acknowledgements.

This work was supported in part by the National Science Foundation under DMR-0073058. We thank Prof. R. J. Baxter and Prof. G. Stell for useful discussions.


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# An Electronic Mach-Zehnder Interferometer

## Abstract

Double-slit electron interferometers, fabricated in high mobility two-dimensional electron gas (2DEG), proved to be very powerful tools in studying coherent wave-like phenomena in mesoscopic systems . However, they suffer from small fringe visibility due to the many channels in each slit and poor sensitivity to small currents due to their open geometry . Moreover, the interferometers do not function in a high magnetic field, namely, in the quantum Hall effect (QHE) regime , since it destroys the symmetry between left and right slits. Here, we report on the fabrication and operation of a novel, single channel, two-path electron interferometer that functions in a high magnetic field. It is the first electronic analog of the well-known optical Mach-Zehnder (MZ) interferometer . Based on single edge state and closed geometry transport in the QHE regime the interferometer is highly sensitive and exhibits very high visibility (62%). However, the interference pattern decays precipitously with increasing electron temperature or energy. While we do not understand the reason for the dephasing we show, via shot noise measurement, that it is not a decoherence process that results from inelastic scattering events.

Direct phase measurements of electrons, customarily done in double-slit interferometers , are difficult to perform under strong magnetic fields. Electrons are being diverted by the Lorentz force, perform chiral skipping orbits, and prefer one slit to the other - thus breaking the symmetry of the interferometer. At the extreme quantum limit, namely, in the QHE regime, the skipping orbits quantize to quasi-one-dimensional like states, named chiral edge states. We exploited the chiral motion of the electrons and constructed an electronic analog of the ubiquitous optical Mach-Zehnder (MZ) interferometer  (described schematically in Fig. 1a). A beam splitter BS1 splits an incoming monochromatic light beam from source S into two beams, which, after reflection by mirrors M1 and M2, recombine and interfere at BS2 to result in two outgoing beams (collected by detectors D1 and D2). When the phase along one of the paths varies both signals in D1 and in D2 oscillate out of phase, and since no photons are being lost the sum of both signals stays always equal to the input in S. In the electronic counterpart, depicted in Fig. 1b, quantum point contacts (QPC) function as beam splitters and Ohmic contacts serve as detectors. A QPC is formed in the 2DEG by depositing a split metallic gate on the surface of the semiconductor and biasing it negatively with respect to the 2DEG. The induced potential in the 2DEG creates a barrier under the gate bringing the two oppositely propagating edge currents to the small opening in the barrier, allowing thus backscattering. As shown schematically in Fig. 1b QPC1 splits the incoming edge current from S to two paths, a transmitted inner path and a reflected outer path, both later recombine and interfere in QPC2, to result with two edge currents (collected by D1 and D2).

The actual device, seen in Fig. 1c, was fabricated in a high mobility 2DEG embedded in a GaAs-AlGaAs heterojunction. A ring-shaped mesa, 3$`\mu `$m in width, was defined by plasma etching with Ohmic contacts (for S, D1, and D2) connected to the inner and outer edges of the ring. The inner contact, D2, and the two QPCs are connected to outside sources via air bridges that float above the mesa. A phase difference $`\phi `$ between the two paths is introduced via the Aharonov-Bohm (AB) effect , $`\phi =2\pi BA/\varphi _0`$, with $`B`$ the magnetic field, $`A`$ the area enclosed by the two paths ($`45\mu `$m2), and $`\varphi _0=4.14\times 10^{15}`$Tm2 the flux quantum. A few modulation gates, MG, are added above the outer path in order to tune the phase $`\phi `$ by changing the area $`A`$. We briefly review the operation of the interferometer. At filling factor 1 in the QHE regime a single chiral edge state carries the current. The interfering current, in turn, is proportional to the transmission probability from source to drain $`T_{SD}`$. Neglecting dephasing processes and having the transmission (reflection) amplitude $`t_i`$ ($`r_i`$) of the ith QPC fulfilling $`|r_i|^2+|t_i|^2=1`$, then  $`I_{D1}T_{SD1}=|t_1t_2+r_1r_2e^{i\phi }|^2=|t_1t_2|^2+|r_1r_2|^2+2|t_1t_2r_1r_2|cos\phi `$ and $`I_{D2}T_{SD2}=|t_1r_2+r_1t_2e^{i\phi }|^2=|t_1r_2|^2+|r_1t_2|^22|t_1t_2r_1r_2|cos\phi `$. Note that ideally the two currents oscillate out of phase as function of $`\phi `$ while $`T_{SD1}+T_{SD2}=1`$. The visibility of the oscillation is defined as: $`\upsilon =(I_{max}I_{min})/(I_{max}+I_{min})`$ and, for example, when QPC2 is tuned so that $`T_2=0.5`$, the visibility is $`\upsilon =2\sqrt{T_1(1T_1)}`$.

Measurements were done at filling factor 1 (magnetic field $``$5.5T) and also at filling factor 2 with similar results. With a refrigerator temperature $``$6mK the electron temperature was determined by measuring the equilibrium noise  to be $``$20mK. High sensitivity measurement of the interference pattern was conducted at $``$1.4MHz with a spectrum analyzer. Current at D1 (or D2) was filtered and amplified in situ by LC circuit and a low noise home-made pre-amplifier, both placed near the sample and cooled to 1.5K.

A standard lock-in technique, with a low-frequency signal (7Hz, 10$`\mu `$V RMS), gave similar results, however, the measurement lasted much longer and was prone to sample s instability. Since at 5.5T each flux quantum occupies and area of some $`10^{15}m^2`$ (some 60,000 flux quanta thread the area A), a minute fluctuation in the superconducting magnet s current or in the area would smear the interference signal. Two measurement methods were employed. The first relied on the unavoidable decay of the short-circuited current that circulates in the superconducting magnet (being in the so called, persistent current mode). In this mode the magnetic field decays smoothly at a rate of $``$0.12mT/hour ($``$1 flux quantum every 50 minutes). The second was via scanning the voltage on a modulation gate at a rate much faster than the decay rate of the magnetic field, thus changing the area $`A`$, the enclosed flux, and consequently the AB phase.

We first test the ideality of the Ohmic contacts and the validity of the edge states picture. For both QPCs open a nearly ideal Hall plateau was observed in $`I_{D1}`$ while no current was measured in D2 ($`I_{D2}`$=0). That validated that current was confined to the outer edge with no backscattering across the 3$`\mu `$m wide mesa. We then pinched off QPC1 or QPC2 and found again a Hall plateau in $`I_{D2}`$ with zero current in D1 ($`I_{D1}=0`$). This proved that the small Ohmic contact of D2 was ideal and fully absorbed the current. Setting then both QPCs to $`T_1=T_21/2`$ and varying the magnetic field $`B`$ (actually the time) or the area $`A`$ (the voltage on a MG) lead to pronounced interference signal in D1 (or in D2) with visibility as high as 0.62 (Fig. 2). Since the field decays linearly with time and the area (or electron density) vary proportional to the gate voltage changing these parameters leads to the diagonal straight color lines (of constant phase) seen in Fig. 2a. Figure 2b shows similar data taken along two cuts (the dotted lines shown in Fig. 2a) - one for constant $`B`$ and one for constant $`A`$. The cleanliness of the interference pattern and the high visibility prove the nearly ideal nature of the interferometer.

In order to further verify the two-path nature of the interference the visibility was measured as function of $`T_1`$ for a constant $`T_2=0.5`$ (see Fig. 2c). It agrees well with the expected expression for the visibility $`\upsilon =2\eta \sqrt{T_1(1T_1)}`$, with $`\eta 0.6`$ a normalization factor that accounts for dephasing (either due to phase averaging in the energy window of the electrons or due to inelastic scattering processes). Moreover, the period of the oscillations, in time and in MG voltage, agrees well with one flux quantum being added (or subtracted) in the ring s area. The time period is $``$50min, which is the time needed for one flux quantum decay in the superconducting magnet, while the voltage period agrees approximately with that needed to deplete one electron (hence, one flux quantum for filling factor 1) under the MG gate.

While the visibility is very high it is still smaller than unity ($`\upsilon 0.6`$). An obvious reason is the finite energy spread of the electrons at the edge (due to their finite temperature) and the unavoidable dependence of the AB area on the energy (hence, the AB phase) - leading to phase averaging (thermal smearing). Indeed, the visibility was found to drop precipitously with increasing temperature or applied voltage at S, as seen in Fig. 3. In this example, a mere increase of the temperature to 100mK (some $`9\mu `$eV) reduced the visibility from $`\upsilon 0.53`$ to $`\upsilon 0.01`$ (plotted in red in Fig. 3a). If indeed phase averaging is the cause for the dephasing, it could, in principle, be eliminated with monoenergetic electrons. A minute AC signal ($`0.5\mu `$V) at 1.4MHz was added to a variable DC voltage $`V_{DC}`$ and the synchronous AC part of the interfering signal was measured at 20mK. This signal leads to a differential visibility $`\upsilon _d`$, resulting only from the electrons in an energy window $`0.5\mu `$eV around an energy $`eV_{DC}`$. Surprisingly, as seen in Fig. 3a (plotted in blue), the energy dependent differential visibility at $`T`$=20mK is strikingly similar to the temperature dependent visibility with a relation between the scales $`eV_{DC}4k_BT`$. The visibility (in color scale) is plotted as function of both $`T`$ and $`V_{DC}`$ in Fig. 3b. The clear symmetry across the diagonal suggests that the dephasing processes due to temperature and voltage are similar. Unfortunately this contradicts our previous assertion of phase averaging taking place in a wide window of energy and points at decoherence, induced by inelastic scattering events, as the main source of dephasing. In other words, for an increased temperature or for high energy monoenergetic electrons, empty states are being created allowing energy loss via scattering.

In order to test this hypothesis current shot noise was measured. Its spectral density, defined as the averaged square of the current fluctuations per unit of frequency, $`S=(i^2)/\mathrm{\Delta }f`$, and for stochastic partitioning at zero temperature $`SeV_{DC}T_{SD}(1T_{SD})`$ . Introducing a phenomenological parameter $`k`$ that accounts for decoherence in the interferometer with $`T_1=1/2`$ and $`T_{SD}=0.5+k\sqrt{T_2(1T_2)cos\phi }`$, we find that for complete phase averaging or for a complete decoherence $`T_{SD}=0`$. On the other hand shot noise in D1 is $`S_{D1}T_{SD1}(1T_{SD1})=1/4k^2T_2(1T_2)cos^2\phi `$, with $`S_{D1}`$=const. for $`k=0`$ but $`S_{D1}=1/4k^2T_2(1T_2)/2`$ for complete phase averaging (resulting from an integration of $`cos^2\phi `$ in the range $`\phi =0\mathrm{}.2\pi `$). Hence, noise is expected to exhibit a parabolic dependence on $`T_2`$ in a coherent system. Shot noise was measured (see Refs. 12 and 13 for details) with a relatively large $`V_{DC}`$ applied at S so that interference signal was quenched (negligible visibility). The dependence of $`S`$ on $`T_2`$, shown in Fig. 4, followed the above expression with $`k0.9`$, proving that indeed phase averaging is dominant while decoherence is negligibly small.

A single particle, namely, a non-interacting model would lead to the following dependences of the visibility on energy: for $`V=0`$ and finite $`T`$, $`\upsilon \beta T/sinh(\beta T)`$, with $`\beta `$ a constant; for finite $`V`$ but $`T=0`$, $`\upsilon sin[(e/2\pi )V]/[(e/2\pi )V]`$, while the differential visibility at $`T=0`$ is expected to be voltage independent. Since the experimental results contradict these projections we propose (with no proof yet) two possible reasons for the dephasing. One might be due to low frequency noise (say, $`1/f`$ type due to moving impurities), which might be induced by a higher current, leading to fluctuation in the area and consequently, phase smearing. The other could be related to the self consistent potential contour at the edge. Since it depends on the local density of the electrons in the edge state , fluctuation in the density due to partitioning are expected to lead to fluctuation in the AB area enclosed by the two paths and hence to phase randomization. For example, for $`B`$ 5.5T a merely 1$``$2 angstroms shift of the edge suffices to add one flux quantum into the enclosed area.

Our aim here was to present a novel and powerful electron interferometer, which might to be used as a powerful tool for future interferometry studies of electrons. One exciting possibility is the study of coherence and phase of fractionally charged quasiparticles in the fractional quantum Hall effect regime .

Acknowledgements We thank Y. Levinson for clarifying the issue of phase averaging and C. Kane for providing useful comments on the manuscript. The work was partly supported by the MINERVA Foundation, the Israeli Academy of Science, the German Israeli Project Cooperation (DIP), the German Israeli Foundation (GIF), and the EU QUACS network.


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# The Structural Stability and Energetics of Single Walled Carbon Nanotubes Under Uniaxial Strain

## Abstract

$`(10\times 10)`$ SWNT consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed $`O(N)`$ parallel TBMD algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of relaxed tube length in elongation and up to 93% for compression. The Young’s modulus, tensile strength and Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa and 0.287, respectively. Stress-strain curve is obtained. The elastic limit is observed at the strain rate of 0.09 while the breaking point is at 0.23. The frequency of vibration for the pristine $`(10\times 10)`$ carbon nanotube in radial direction is $`4.71\times 10^3`$ GHz and it is sensitive to the strain rate.

preprint: APS/Manuscript

Single walled carbon nanotubes (SWNT) are observed to have high flexibility, strength and stiffness, very similar to those of individual graphene sheets. Eventhough direct measurements of such mechanical properties are difficult to perform due to the nanosizes involved; along with the developments in instrumentation, production, processing and manipulation techniques, the measurements of the elastic moduli of carbon nanotubes has become possible. On the other hand, this extreme small size is very suitable for performing atomistic simulations. Both the experimental xilipa yufiar  and theoretical yazhch yacabr  studies have shown that SWNTs, and SWNT ropes are promising low–weight, high–strength fibers for use as reinforcing element in composite materials. It is also predicted that SWNT’s can sustain large strains in the axial direction yacabr . The axial Young’s modulus values range from 200 GPa to 5.5 TPa in literature.

The carbon nanotubes are known to have honeycomb structure sadrdr  and three C–C bonds formed between a carbon atom and three adjacent carbon atoms in the unit cell can be classified as two kinds according to the relations of their spatial orientations; one is perpendicular to tubular axis and the other is not perpendicular to tubular axis in armchair tube. In this study, an armchair $`(10\times 10)`$ carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel TBMD program ozdeca ,deoz . Two steps are followed; firstly, the tube is annealed at simulation temperature for 3000 MD steps (each time step used in the simulation being 1 fs). The variation of total energy and some physical properties such as radial distribution function, atomic coordination number, bond–angle distribution function, and bond–length distribution function are given. The second step is to apply strain on the tube. Several groups have proposed different procedures; such as shifting the end atoms along the axis (i.e. z–direction) by small steps oziwmi , reducing radial dimension while the nanotube is axially elongated zhdugu , pulling in the axial direction with a prescribed strain rate and following each step of pulling by some additional MD steps in order to relax the distorted structure zhoshi  and finally using hydrostatic pressure exerted on the walls of SWNT by the means of encapsulating $`H_2`$ molecules inside the tube and the wall of the tube xizhma . In our study, the tensile strain is applied by the reduction or enlargement of the radial dimension while the nanotube is axially elongated or contracted. Throughout this procedure volume of the tube is kept constant. Zhou et al. zhdugu , has investigated the mechanical properties of SWNT with the same procedure using a first–principle cluster method within the framework of local density approximation. We further simulated the deformed tube structure (under uniaxial strain) for another 2000 MD steps (time step is chosen again as 1 fs) to understand the strain mechanism. Strain is obtained from $`\epsilon =\left(\frac{LL_0}{L_0}\right)`$, where $`L_0`$ and $`L`$ are the tube lengths before and after the strain, respectively. Several strain values are applied to a pristine tube to study the strain rate. Simulations are performed at room temperature and periodic boundary condition is applied along the axial direction.

The binding energy curve of a carbon nanotube as a function of the strain along the tubular axis is given in Figure 1. We observe an asymmetric pattern for the cases of elongation and compression. The tube does not have a high strength for the compression as much as for elongation. This might be due to the dominant behavior of repulsive forces in the system under uniaxial strain. This figure indicates that the remarkable elastic properties under large strains are caused by nonparabolic strain energy. We observed that the carbon nanotube is able to carry the strain up to 122% of the pristine tube length in elongation and up to 93% of pristine tube length in compression.

The variation of total energy of the deformed system during MD simulation for the strains of 0.22 in elongation and 0.07 in compression are given in the Figure 2. In the graphs, first 3000 MD steps is for the equilibration of the carbon nanotube and the next 2000 MD steps shows the variation of the total energy of the tube during the simulation under the applied uniaxial strain. It is seen that the tube under these strain rates is able to sustain its structural stability.For high strain rates the changes in the radial distribution function, bond–length distribution and bond–angle distribution are given in Figs. 35. It is seen in the graphs that the two–third of the bond lengths and one–third of the bond angles increases (decreases) when tube is elongated (contracted), as expected. Bond angles and bond lengths are the two important factors that control the deformation. The effect of the strain on the bonds is such that it alters the angles between two neighboring carbon bonds and changes the lengths of the C–C bonds.

Increasing the strain beyond these points results in disintegration of atoms from the carbon nanotube. The geometrical structures, and the behavior of the total energy for the strains 0.23 (elongation) and 0.08 (compression) show that the elongated tube dissociates by starting from the middle like a zipper while the compressed tube starts to dissociate from the ends of the tube. Each peak in Figure 6 represent disintegrations of the atoms from the tube.

The elastic constants are calculated from the second derivative of the energy density with respect to various strains. To obtain the stress–strain curve, the cross–section upon which the resulting forces act is needed to be estimated. The cross–sectional area of a nanotube is ambiguous in definition sadrdr . If a circular cylindrical shell is considered around the surface of the nanotube, then the surface area of the cross–section $`s`$, is defined by

$$s=2\pi R\delta R$$
(1)
where $`R`$ stands for the radius of the SWNT and $`\delta R`$ for the wall–thickness. It should be noted that different wall–thickness values were used by several groups yabrbe lialdo . In Ref. lu , $`\delta R`$=3.4 Å (measured interwall distance in the Multi Wall Nano Tube) was used, while in Ref. lialdo  $`\delta R`$=1.7 Å (taken as the van der Waals radius for Carbon) was accepted , it is also accepted as 0.66 Å (in the $`\pi `$ orbital extension) in Ref. yabrbe  and as the whole cross-sectional area of the tube in the Ref. corwil . We defined the thickness of SWNT shell as $`\delta R=3.4`$ Å. The stress–strain curve obtained from this study is given in the Figure 7. It is seen in the figure that the elastic limit is at the strain value of 0.09. Beyond the elastic limit, the stress–strain curve departs from a straight line. Hence, its shape is permanently changed. The breaking point is observed at the strain rate of 0.23. The Young’s modulus is determined as the slope of the stress-strain curve. Our calculated value of the Young’s modulus of the $`(10\times 10)`$ Carbon nanotube is 0.311 TPa.

Theoretical tensile strength is defined as the maximum stress which may be applied to the material without perturbing its stability. It can be given as

$$\sigma _{th}=\frac{1}{s}\left(\frac{E_{tot}}{\epsilon }\right)_{\epsilon =\epsilon _i}$$
(2)
where $`\epsilon `$ is the stress, $`\epsilon _i`$ is the maximum stress in the system, and $`s`$ is the surface area of cross–section. Our calculated value is 4.92 GPa, which is larger than that of Carbon fibers (2.6 GPa) endo , but less than the in–plane tensile strength of graphite (20 GPa) pierso .

Another mechanical property of interest is the Poisson ratio, defined by

$$\nu =\frac{1}{\epsilon }\left(\frac{RR_{eq}}{R_{eq}}\right)$$
(3)
where R is the radius of the tube at the strain $`\epsilon `$, and $`R_{eq}`$ is the equilibrium (zero strain) tube radius. The Poisson ratio measures how much the tube contracts (expands) radially when subject to a positive (negative) axis strain $`\epsilon `$. The corresponding value found in this study is 0.287.

Another interesting phenomenon we observed in simulation is the vibration of SWNT in radial direction. In Figure 8, the average radius of the pristine $`(10\times 10)`$ SWNT as a function of MD steps is given. The frequency of vibration can be evaluated from the figure and has the value of $`4.71\times 10^3`$ GHz. The variations of radius for the strains 0.22 and -0.07 are also given in the Figure 8. It is found that the strain is effective on the vibration frequency. Increasing strain on the tube structure results in the decrease for the frequency of vibration. It is ranged from $`2.94\times 10^3`$ GHz to $`4.41\times 10^3`$ GHz with decrease by the increasing strain rate and has a mean value of $`3.70\times 10^3`$ GHz.

We have thus determined the elastic properties of a $`(10\times 10)`$ carbon nanotube under tensile loading and found the Young’s modulus, tensile strength, Poisson ratio and frequency of vibration to have the values 0.311 TPa, 4.92 GPa, 0.287 and $`4.71\times 10^3`$ GHz, respectively. Several groups have reported a wide range of values for the corresponding properties by using various theoretical and experimental techniques.

The Young’s modulus values given by different researchers range from 0.200 TPa to 5.5 TPa xizhma . The following reasons may be given for this variety of results:

* The different values are used for the wall–thickness yabrbe -lialdo .
* Different procedures are applied to represent the strain oziwmi ,zhdugu ,zhoshi ,xizhma .
* The curvature effect of nanotubes was neglected lu , or not hegobe . In Ref. lu , it is concluded that the elastic moduli of nanotubes, (SWNT and MWNT) were insensitive to geometrical structure while it is suggested in Ref. hegobe  that Young’s modulus slightly depend on the tube diameter. On the other hand, the variation of Young’s modulus as a function of tube radius is also reported podoba ; corwil .
* Accuracy of methods: first–principle methods are more reliable lialdo ,oziwmi ,zhdugu ,zhoshi ,xizhma  with comparison to the empirical potentials yazhch \- lu .
* The strain rates that Young’s modulus was calculated are either different xizhma  or not pointed out lu ; oziwmi .
* Difference in the tube lengths: although the periodic boundary condition is applied for the most cases, finite size effects might be still important.

Our result is in the range mentioned above. It emphasizes the high Young’s modulus and high strengths of carbon nanotube. The strain at tensile failure for SWNTs was predicted to be as high as 0.40 yabrbe . This is a tensile strength of 400 GPa would be expected for SWNTs if one used the in–plane Young’s modulus of graphite, $``$ 1 TPa ajaebb . However, such a high tensile strength has not been justified by experiments. In this study, it is found that the elastic limit is at the strain rate 0.09 and beyond this point tube becomes permanently changed. In Ref. xizhma , it is reported that for strain values greater than 0.10, the tube becomes softened. They also estimated the strain at failure for the SWNT as 0.17 whereas it is found as 0.23 in this study. The procedure for describing the strain in their work is to apply hydrostatic stress to the tube wall. On the other hand, Tight–Binding electronic calculations reported by Ozaki et al. oziwmi  revealed a strain as high as 0.30.

The calculated and measured tensile strength also varies in value. In Ref. zhdugu , it is reported as 6.249 GPa by a result of a first–principle study while it has the value of 62.9 GPa for the perfect 5x5 SWNT under hydrostatic pressure xizhma . Another MD simulation by using the multi–body potential function of embedded atom method reports the tensile strength as 9.6 GPa yazhch . On the other hand, it is reported as 3.6 GPa xilipa  and as ranged from 13 to 52 GPa yufiar  in the experimental studies. The value found in this study is 4.92 GPa and seems to comparable with the experimental and theoretical results.

The calculated Poisson ratio is 0.287 and in good agreement with the available reported values which are 0.278 lu , and 0.32 zhdugu . The evaluated frequency of vibration for the pristine $`(10\times 10)`$ Carbon nanotube is $`4.71\times 10^3`$ GHz which is very close to the value obtained from the experiment $`4.94\times 10^3`$ GHz rariba  and almost same with the value reported in the MD simulation by using a bond–order potential zhoshi . In Ref. zhoshi , it is reported that the frequency of vibration is insensitive to the strain rate and the frequency of vibration is identified as self–vibration. We have found that it is not constant and increasing the strain rate decreases the vibration frequency.

###### Acknowledgements.

We thank Dr. Tahir Çağın for discussions and his help with $`O(N)`$ algorithms during his TOKTEN/UNISTAR visit. The research reported here is supported by TÜBİTAK (The Scientific and Technical Research Council of Turkey) through the project TBAG-1877 and by the Middle East Technical University through the project AFP-2000-07-02-11.


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# Duality between quark-quark and quark-antiquark pairing in 1+1 dimensional large 𝑁 models

## Abstract

We identify a canonical transformation which maps the chiral Gross-Neveu model onto a recently proposed Cooper pair model. Baryon number and axial charge are interchanged. The same physics can be described either as chiral symmetry breaking (quark-antiquark pairing) or as superconductivity (quark-quark pairing).

A few years ago, Chodos, Minakata and Cooper R1  proposed a 1+1 dimensional field theoretical model which can be solved in the $`1/N`$-expansion and illustrates nicely the phenomenon of Cooper pairing. Independently, the same model has been analyzed by Kleinert and Babaev R1a  at finite $`N`$ in $`2+ϵ`$ dimensions, in a somewhat different context. It is closely related to the Gross-Neveu model R2  from which it differs through the particular form of the four-fermion coupling,

$$=\overline{\psi }^{(i)}\mathrm{i}/\psi ^{(i)}+2G^2(\overline{\psi }^{(i)}\gamma _5\psi ^{(j)})(\overline{\psi }^{(i)}\gamma _5\psi ^{(j)}).$$
(1)
Due to the arrangement of flavour indices, the vacuum develops a $`\psi \psi `$ condensate and breaks spontaneously the $`U(1)_V`$ symmetry (baryon number), at least in the large $`N`$ limit. Other properties at zero temperature and chemical potential derived in Ref. R1  are strongly reminiscent of the Gross-Neveu model, namely asymptotic freedom, dynamical fermion mass generation and a massless “would be” Goldstone boson (here: a “diquark”). Later on, this model has been augmented by a scalar-scalar interaction of Gross-Neveu type R4 . The competition between $`\overline{\psi }\psi `$ and $`\psi \psi `$ condensates was studied in detail at finite temperature and chemical potential. Given the current interest in color superconductivity in the context of Quantum Chromodynamics (for a recent review, see e.g. R5 ), such a pedagogical model is highly welcome.

In this short note, we would like to clarify the relation between the Cooper pair model R1  (hereafter referred to as “BCS2 model”) and the standard Gross-Neveu model with continuous chiral symmetry (“NJL2 model”) R2 ; R6 . Confirming the results of Ref. R1a , we will show that at zero chemical potential the two theories are equivalent; they can in fact be mapped into each other by a canonical transformation. At non-zero chemical potential the two theories are no longer equivalent but nevertheless closely related. This also sheds some new light onto a recent work by Ohwa R7 . This author finds a chiral crystal structure of baryonic matter in the NJL2 model, confirming Ref. R8 , whereas he sees no violation of translational invariance in the BCS2 model.

We choose the following representation for the $`\gamma `$-matrices,

$$\gamma ^0=\sigma _1,\gamma ^1=\mathrm{i}\sigma _2,\gamma _5=\sigma _3.$$
(2)
In this representation, the upper and lower components of a Dirac spinor describe right-handed and left-handed fermions. The interaction Lagrangian of the BCS2 model, Eq. (1), can then be rearranged into the form

$$_{\mathrm{int}}=4G^2\psi _R^{(i)}\psi _L^{(i)}\psi _L^{(j)}\psi _R^{(j)}.$$
(3)
Let us compare this to the original NJL2 model R2  with the familiar Lagrangian

$$=\overline{\psi }^{(i)}\mathrm{i}/\psi ^{(i)}+\frac{g^2}{2}\left[(\overline{\psi }^{(i)}\psi ^{(i)})^2(\overline{\psi }^{(i)}\gamma _5\psi ^{(i)})^2\right].$$
(4)
In this case, the interaction part can be rewritten as

$$_{\mathrm{int}}^{}=2g^2\psi _R^{(i)}\psi _L^{(i)}\psi _L^{(j)}\psi _R^{(j)}.$$
(5)
The two interaction Lagrangians (3) and (5) are mapped onto each other by the transformation

$$\psi _L^{(i)}\psi _L^{(i)},$$
(6)
provided we identify $`g^2`$ with $`2G^2`$. The free part of the Lagrangian in the above representation reads

$$_0=\psi _R^{(i)}\mathrm{i}\left(_0+_1\right)\psi _R^{(i)}+\psi _L^{(i)}\mathrm{i}\left(_0_1\right)\psi _L^{(i)}.$$
(7)
The free action is invariant under the transformation (6), since a minus sign from the different ordering of the Grassmann variables is compensated by a minus sign from partial integration. In view of thermodynamical applications, we should also include a chemical potential. In general, one can choose independent chemical potentials for right-handed and left-handed fermions or, equivalently, for U(1)V and U(1)A charges. This correponds to adding

$$\delta =\mu \left(\psi _R^{(i)}\psi _R^{(i)}+\psi _L^{(i)}\psi _L^{(i)}\right)+\mu _5\left(\psi _R^{(i)}\psi _R^{(i)}\psi _L^{(i)}\psi _L^{(i)}\right)$$
(8)
to the Lagrangian. Applying the transformation (6) to $`\delta `$ is then tantamount to interchanging $`\mu `$ and $`\mu _5`$.

Since the transformation (6) can be realized by a change of integration variables in the path integral, we have thus found a correspondence between the BCS2 model with chemical potentials $`(\mu ,\mu _5)`$ and the NJL2 model with chemical potentials $`(\mu _5,\mu )`$. This is a kind of “duality” between a theory with fermion-fermion pairing and one with fermion-antifermion pairing. The physical meaning of the transformation (6) can perhaps more easily be understood in the canonical language. The usual expansion of the fermion field operator in terms of annihilation operators of right-handed and left-handed fermions,

$$\psi ^{(i)}(x)=dp\left(\begin{array}{c}a_p^{(i)}\\ b_p^{(i)}\end{array}\right)\mathrm{e}^{\mathrm{i}px},$$
(9)
turns the mapping (6) into

$$a_p^{(i)}a_p^{(i)},b_p^{(i)}b_p^{(i)},$$
(10)
i.e., particle-hole conjugation for left-handed fermions only. Particle-hole conjugation as a canonical transformation is routinely used in non-relativistic many-fermion theory. In the Hamiltonian approach to relativistic fermion systems, it is fundamental for the concept of a Dirac sea. This gives us some confidence that our transformation is indeed a legitimate one.

After this preparation we return to Refs. R1  and R7 . A major part of Ref. R1  is devoted to the BCS2 model in the large $`N`$ limit at zero temperature and chemical potential. According to the above reasoning and Ref. R1 , this model is equivalent to the NJL2 model. This explains at once the findings about the $`\beta `$-function (keeping in mind the redefinition of the coupling constant, $`g^22G^2`$), the dynamical fermion mass and the massless “diquark” (dual to the “pion”).

More interestingly, we can now appeal to other known properties of the NJL2 model (see e.g. the review R9 ) to predict features of the BCS2 model which have not yet been addressed in Ref. R1 . Apart from the massless “pion”, the NJL2 model possesses a marginally bound “sigma” meson of mass $`2m`$, where $`m`$ is the dynamical fermion mass. This object must also show up in the “diquark” spectrum of the BCS2 model. Furthermore, there are massless baryons in the NJL2 model which can be described as topologically non-trivial excitations of the pion field, in analogy to the Skyrme picture in 3+1 dimensions R9 . Baryon number can be shown to be the same as U(1)A winding number. Under left-handed particle-hole conjugation (6), baryon number goes over into axial charge. In the dual picture of the BCS2 model we therefore predict that the winding number of the U(1)V phase is equal to the axial charge. The massless baryons of the NJL2 model should manifest themselves in the BCS2 model as massless states of definite axial charge.

Let us now briefly discuss thermodynamics. At zero chemical potential but finite temperature, we expect both theories to behave identically, the broken U(1)A (NJL2 model) and U(1)V (BCS2 model) symmetries getting restored at a common critical temperature $`T_c=m\mathrm{e}^\gamma /\pi `$ (see R9  and references therein). At finite chemical potential, investigations of the BCS2 model were only carried out for $`\mu _5=0`$ so far. According to the duality arguments, studying the BCS2 model at chemical potential ($`\mu ,0`$) is the same as studying the NJL2 model at chemical potential ($`0,\mu `$), i.e., zero baryon chemical potential but non-zero “axial chemical potential” $`\mu _5=\mu `$. In this sense, Ohwa’s work R7  can be re-interpreted as study of a single model (the NJL2 model), but with two different chemical potentials ($`\mu `$ and $`\mu _5`$). This may be helpful in interpreting his results in more familiar terms.

Turning to generalizations of the BCS2 model of the type considered in Ref. R4 , it is clear that the duality transformation is not of immediate help here. It maps these models onto other models which have also not been studied yet. From the point of view of duality, each solved model of this class of field theories yields the solution of another model (possibly with “dual” chemical potentials). Thus for instance the known large $`N`$ solution of the Gross-Neveu model with discrete chiral symmetry R2 ; R10 ,

$$=\overline{\psi }^{(i)}\mathrm{i}/\psi ^{(i)}+\frac{g^2}{2}(\overline{\psi }^{(i)}\psi ^{(i)})^2,$$
(11)
can be mapped onto the solution of a (so far unexplored) dual model with Lagrangian

$$^{}=\overline{\psi }^{(i)}\mathrm{i}/\psi ^{(i)}+\frac{g^2}{2}\left(\psi _R^{(i)}\psi _L^{(i)}+\psi _L^{(i)}\psi _R^{(i)}\right)^2.$$
(12)
Along similar lines, one can now easily write down “self-dual” models by adding the “dual” of some interaction term with the same coupling constant. Such models should have a very high degree of symmetry, degenerate $`\overline{q}q`$ and $`qq`$ states and perhaps other unusual properties which might be worth studying.

Summarizing, there are apparently circumstances under which Cooper pairing and chiral symmetry breaking (or quark-quark and quark-antiquark pairing) are one and the same thing — it is a matter of convention which language one chooses to describe a single physical phenomenon. In order to show this duality, we had to resort to a number of drastic simplifications as compared to the real world. Massless quarks, simple four-fermion interactions, 1+1 dimensions and the large $`N`$ limit were all instrumental. It would be interesting to find out whether any aspects of this “duality” nevertheless survive under more realistic conditions.