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# An assessment of 𝐽/𝜓 formation in the light of initial RHIC data

## 1 Introduction

Initial data at RHIC energy on $`J/\psi `$ production in Au-Au collisions has been eagerly awaited, in terms of a signal for the presence of color deconfinement . Of special interest is the possibility that a direct extrapolation of anomalous suppression from the SPS energy range could be supplanted by a new formation mechanism fueled by the presence of multiple pairs of charm quarks in each nuclear collision at sufficiently high energy . One can argue on general grounds that the resulting $`J/\psi `$ formation will grow quadratically with the total number of unbound charm quark pairs, with a normalization factor which depends on the specific formation mechanism . Predictions for this type of formation have been made for two specific models. The statistical hadronization model  assumes that at the time of hadronization, charm quarks are distributed into hadrons according to statistical rules, incorporating an additional fugacity factor to conserve charm. The kinetic formation model  considers $`J/\psi `$ formation within the region of deconfinement, and calculates the net number remaining at hadronization due to a competition between formation and breakup reactions. In this work, we confront the kinetic formation model predictions with the initial data from the PHENIX collaboration at RHIC. This initial data  consists of a measurement of $`J/\psi `$ produced at central rapidity in Au-Au collisions at $`\sqrt{s}`$ = 200 GeV, presented in three centrality bins. In addition, there is data on $`J/\psi `$ production in pp collisions in three rapidity bins. There is also an indirect measurement of initial charm production via detection of high-$`p_t`$ electrons .

In this presentation we first give in the next section a brief summary of the kinetic model formulation, with a discussion of primary uncertainties and ranges of parameters. The following section is devoted to a comparison of the predictions of this model with the initial PHENIX numbers, both the absolute values and the centrality dependence. Finally, we explore the regions of parameter space which are consistent with the central values of the initial data, and comment on aspects for the future.

## 2 Kinetic formation model

The kinetic formation model is most easily motivated in a scenario where suppression of $`J/\psi `$ due to deconfined color is related to their breakup via collisions with gluons . Given the distribution of gluons and the cross section for this reaction, one can calculate the rate for destruction of $`J/\psi `$ in the region of deconfinement. It is then clear that one should also take into account the inverse reaction, in which charm and anticharm quarks interact to form $`J/\psi `$ with emission of a gluon. The net effect is a competition between these two processes, which one can express via a Boltzmann equation for the charm quark and $`J/\psi `$ populations.

$$\frac{dN_{J/\psi }}{dt}=\lambda _\mathrm{F}N_c\rho _{\overline{c}}\lambda _\mathrm{D}N_{J/\psi }\rho _g,$$
(1)
where $`\rho `$ denotes number density, and the reactivity $`\lambda `$ is the reaction rate $`\sigma v_{\mathrm{rel}}`$ averaged over the momentum distribution of the initial participants, i.e. $`c`$ and $`\overline{c}`$ for $`\lambda _F`$ and $`J/\psi `$ and $`g`$ for $`\lambda _D`$. In our calculations, this equation is solved numerically while enforcing exact charm conservation. At SPS energy, one finds that the formation process is negligble, since the average number of charm quark pairs produced even in central collisions is much smaller than unity. At high energy where one expects the number of initial charm pairs $`N_{c\overline{c}}`$ will become large, one can find an approximate analytic solution for Eq. 1 which exhibits the anticipated quadratic dependence.

$$N_{J/\psi }(t)=ϵ(t)\times [N_{J/\psi }(t_0)+N_{c\overline{c}}^2_{t_0}^t\lambda _\mathrm{F}[V(t^{})ϵ(t^{})]^1𝑑t^{}],$$
(2)
where $`ϵ(t)=e^{_{t_0}^t\lambda _\mathrm{D}\rho _g𝑑t}`$ would be the equilvalent suppression factor in this scenario if the formation mechanism were neglected. Here we have assumed the densities are uniform within a deconfinement volume $`V(t)`$. We use a thermal gluon density, initial temperature $`T_0`$ as a variable parameter, and fixed final deconfinement temperature. The deconfinement volume is assumed to expand isentropically, for scenarios in which transverse expansion is controlled by a parameter vtr. The initial population of $`J/\psi `$ is taken to be a fraction $`x`$ of the initial number of charm quark pairs. The cross section is taken from an OPE-based model, based on the color dipole interaction of a nonrelativistic bound state with a coulomb bound state spectrum. For the centrality dependence, we utilize a calculation of the number of participants as a function of impact parameter. We also calculate the participant density in the transverse plane, and define an effective transverse area as the ratio of total to density. The participant density is also used to specify the centrality dependence of initial temperature $`T_0`$. All centrality-dependent quantities are then scaled to their b=0 values.

Our initial calculations were performed for $`T_0`$ = 0.3, 0.4, and 0.5 GeV, x = 0.01, and $`N_{c\overline{c}}`$ (b=0) = 10. To minimize the dependence on $`N_{c\overline{c}}`$, the ratio $`N_{J/\psi }`$ / $`N_{c\overline{c}}`$ was presented. Shown in Figure 1 are predictions for this ratio as published in Ref. , where the legends are defined. The primary sensitivity was due to the charm quark momentum distribution. As might be expected, a thermal distribution was most efficient in formation, while distributions with various increasing rapidity widths predicted smaller numbers. All of the curves rise with increasing centrality, and have magnitudes near or above the assumed initial value (x = 0.01).

## 3 PHENIX data vs. predictions

For an initial comparison of these predictions with the PHENIX data, one must translate the measured $`dN_{J/\psi }/dy`$ at y=0 to the total $`N_{J/\psi }`$, and calculate the initial $`N_{c\overline{c}}`$ in each centrality bin. For the former, we assumed a flat $`J/\psi `$ rapidity distribution with an effective $`\mathrm{\Delta }y`$ = 4. The $`N_{c\overline{c}}`$ for each centrality region were scaled to the $`N_{c\overline{c}}`$(b=0) = 10 assumed in the calculated curves, and varied with centrality according to the nuclear overlap function $`T_{AA}`$(b) evaluated at an impact parameter corresponding to the central values of the experimental bins. The calculated ratios obtained in this way from the data are shown in Figure 2, where the error bars are taken from a sum of statistical and systematic uncertainties. One sees that the central values decrease with centrality. (This is the same behavior as shown in Reference  for the measured $`J/\psi `$ rapidity density scaled by the number of binary collisions.) It must be remembered that the ratios extracted from the experimental data in this way are only valid if the experimental value of total charm production proves to be the same as that assumed in these model calculations. For ease of comparison, one set of model predictions for $`T_0`$ = 0.4 GeV and charm quark momentum widths $`\mathrm{\Delta }y`$ = 1,2,3,4 are shown from among those in Figure 1. Also shown are three additional model curves which use the exact charm quark momentum distribution from a LO pQCD calculation.

These latter results are in general agreement with the preliminary data. For a more systematic comparison of the data with formation model results, we will restrict the charm momentum distributions to the pQCD set.

## 4 PHENIX data and formation parameters

In this section we adapt the model calculations to compare directly with $`dN_{J/\psi }/dy`$ data. The calculated $`N_{J/\psi }`$ have one component originating from initial production and a second from the combined formation/dissociation processes. The first is converted to a rapidity density according to the measured $`J/\psi `$ rapidity distribution from production in pp interactions , and the second from a model calculation of the rapidity distribution which follows from the formation mechanism . One also needs the $`N_{c\overline{c}}`$ values, which we estimate from preliminary open charm cross section . Since there is presently an uncertainty of order factor of two in this estimate, we choose to present calculations for a wide range of $`N_{c\overline{c}}`$(b=0) = 5,10,15,20. We start with zero for our initial production parameter $`x`$. Given these parameter constraints, we scan over a range of $`T_0`$ to select sets which are roughly compatible with the data. We show in Figure 3 such a set. One may question how the formation model is able to produce these curves, which rise with centrality less rapidly than binary scaling in order to be compatible with the data. The answer is that the formation model involves an inverse volume, which would normally provide a linear $`N_{part}`$ dependence. However this volume is time dependent and is integrated over the deconfinement lifetime along with factors sensitive to the dissociation probability. We also extend the parameter space to include a nonzero transverse expansion of the deconfinement volume, shown in Figure 4. One sees that there is a significant correlation between sets of allowed parameters, and that a precise experimental constraint on $`N_{c\overline{c}}`$, for example, would place significant constraints on the others.

Finally, we show for completeness an alternate scenario in Figure 5. Along with the data and one set of formation model parameters which reproduces the central values of the measurements, we show two solutions in which only the dissociation mechanism is nonzero, using $`T_0`$ = 0.3 GeV and 0.4 GeV which control the gluon density and the deconfinement lifetime. For comparison, the centrality dependence which would result from pure binary collision scaling are also shown. It appears that even if the uncertainties in the data points were reduced considerably, one could probably find an acceptable dissociation fit.

In that case, it will be essential to compare not only the magnitudes and centrality dependence, but also to confront the different scenarios with measured $`J/\psi `$ rapidity and transverse momentum behavior. Work along these lines is underway.
Acknowledgment: This work was supported in part by U.S. Department of Energy Grant DE-FG03-95ER40937.

## References


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# Evolution of Metal Structure at Intense Plastic Strains: Molecular Dynamics Simulation

## I Introduction

Processing of materials by using the intense plastic strains (IPS) to obtain the grains with the size of about tens and hundreds nanometers is a promising direction of modern technologies Pashinskaya et al. (2002). During the IPS the processes with high strain rate take place. As a consequence, there is not enough time to establish the equilibrium state in the systems, and the process has essentially the non-equilibrium character. From the thermodynamic point of view, fast strain of a metal sample is similar to the process of quenching with the difference, that the transition is realised not by a change in temperature, but with a change of pressure. Owing to this, at the IPS the energy pumping into the sample occurs through the creation of structural non-equilibrium objects, such as fine grains, additional non-equilibrium strongly curved boundaries, etc. It is possible to obtain many qualitative results about features of the IPS with the molecular dynamics simulation on rather small systems of about 1000 atoms and less.

The computer experiments, the results of which are discussed below, are carried out using the pair Lennard-Jones potential of interparticle interaction in the form:

$$U_{ijlk}=E_b((\frac{r_0}{r_{ijlk}})^{12}2(\frac{r_0}{r_{ijlk}})^6),$$
(1)
where $`r_{ijlk}=\sqrt{(X_{ij}X_{lk})^2(Y_{ij}Y_{lk})^2}`$ \- is the distance between the particles numbered $`i,j`$ and $`l,k`$ with Cartesian coordinates $`X_{ij},Y_{ij}`$ and $`X_{lk},Y_{lk}`$. The indices $`i,l`$ numerate atoms in the lattice along the $`Y`$-direction, $`j,k`$ do the same along the $`X`$-direction. $`E_b,r_0`$ \- are the binding energy and equilibrium interparticle distance in the two atomic system, respectively.

The regimes of loading the samples, used below in the numerical experiments, are typical of methods of equalchannel torsion Pashinskaya et al. (2002), Valiev and Alexandrov (2000), and for formation of nanostructures through friction Korshunov et al. (2001). Besides, it is established that nanostructures are formed in the near-surface layer of rails during their operation. Really, the surfaces of a rail and a wheel represent some set of roughness’ of different scale. In the process of ”rolling”, a roughness of a wheel uniformly or non-uniformly is superimposed over a roughness of a rail. As a result, each roughness undergoes uniform or non-uniform uniaxial strain. Besides, the tractive forces developed at movement of a rolling-stock, create shear forces on the roughness. Qualitatively the same picture is present during the formation of nanostructures through friction under pressure Korshunov et al. (2001).

## II Uniaxial compression of sample under rigid boundary conditions

The rigid boundary conditions can occur in a material when a soft microscopic inclusion is surrounded with a more rigid matrix. The rigid boundary conditions are idealistic, but they can be useful at study of structural relaxation in a small bulk. It is known that in a small bulk the equilibrium state is established much faster without the special influence of the other bulk. Therefore for the time of the establishment of the equilibrium state it is possible to isolate the investigated microbulk from the other bulk through the rigid boundary conditions. The influence of the other part of the bulk through the soft boundary conditions will also be taken into account in section III.

The uniaxial loading of a perfect crystallite under the rigid boundary conditions can be realised, for example, at the central contact of roughnesses at rolling of a rail by wheels of a rolling-stock. The constants of the potential (1) and mass of particles in certain conditional system of units are chosen to be equal, $`E_b=0.20833mJ_c`$, $`r_0=1m_c`$, and $`m=0.01kg_c`$, and the time step is $`t=0.18s_c`$. The period of small vibrations of particles is calculated with the formula $`T=2\pi \sqrt{m/U_{ij}^{\prime \prime }}`$, where $`U_{ij}`$ is the total potential energy of $`i,j`$-particle in the field of the other particles. In the cases of a) two molecular system, b) non-linear chain and c) vibration of crystalline ”planes” in a two-dimensional crystal, the periods of vibrations are equal to $`5.12s_c,3.63s_c`$ and $`2.55s_c`$, respectively. The velocities of sound waves in the low-frequency limit in the both last cases are equal to $`1.22m_c/s_c`$ and $`1.5m_c/s_c`$, respectively.

The crystallite was placed on a rigid motionless platform consisting of atoms of the same sort, as the sample (the lowermost atomic layer). The same rigid atomic layer goes from above downwards with the constant velocity of $`2.77810^4m_c/s_c`$ (the uppermost atomic layer). The lateral sides of the sample are free. The initial atomic configuration is presented by the hexagonal lattice with the interparticle distance $`r_0=1m_c`$. The initial configuration of the rigid boundaries and the system as a whole is shown on the insert in fig.1a. In the initial configuration between the rigid top side and the sample there is a small gap.

In the base experiment, in the beginning and through every $`29900`$ time steps were executed the deep cooling of the sample by five-multiple zeroing of kinetic energy of the atoms on $`80,130,200,280`$ and $`284`$-th time steps. Such cooling liquidates surplus of heat arising because of higher strain rate, than in a real experiment. The additional details of the description of the base experiment may be found in ref. Metlov (2002). Here for comparison the computer experiments were distinguished from the base one a) by the absence of periodic cooling of the sample through $`29900`$ time steps (cooling only at the initial stage) b) the absence of cooling.

Change of different kinds of energy during the initial stage of strain is given in the fig.1. At the expense of attraction to the rigid boundary separated from the sample by a small gap the sample in the beginning is slightly stretched, thus, in a consequence of this, the low-frequency oscillations covering all the system are arisen (Fig.1b). The period of the low-frequency oscillations equals approximately $`21s_c`$. The small change of the internal energy is negative. It testifies that at this stage the system itself performs work on the moving of the rigid boundary. In due course, the low-frequency oscillations are dissipated, and their energy completely transforms to heat. In this limit, the double average kinetic energy per one degree of freedom, to within Boltzmann’s constant, is a measure of temperature of a sample Wert and Thomson (1964). The energy removal at cooling reduces its total potential and internal energy (Fig.1a). In the both cases under consideration the potential energy decreases in comparison with its initial value, however, in the experiment with cooling it decreases by a larger magnitude $`(4,838mJ_c)`$.

In the regarded cases the overall picture of crystallite strain at the uniaxial compression is similar. After the stage of elastic strain in the left top and right bottom corners of the sample two dislocations are almost simultaneously formed. According to the introduced in Metlov (2002) definitions, they can be considered as ”elementary particles” of a kind $`\pi _2^+`$ and $`\pi _2^{}`$. At further strain the dislocations move along their own planes of sliding up to those, do not achieve the rigid boundaries, where are stopped. The stop of the dislocations results in an additional elastic energy concentration around them. At some time the puncture of material between the dislocations similarly to a lightning stroke or electrical discharge occurs. The regrouping of atoms owing to the puncture results in turning the both dislocations by $`60^{}`$ and their planes of sliding proved to be parallel to the rigid boundaries. The last circumstance promotes their further pressing out of the sample. As a result, the sample completely restores its perfect crystal structure. With growth of the strain the picture qualitatively repeats more then once with the same script, - birth of dislocations, their movement, turning out and leaving the sample, and complete renewal of the crystal structure.

The irreversibility of the process is expressed by a change of the lateral surfaces relief of the sample after each exit of the dislocations, and with reduction of number of the layers in the vertical direction just one. In the end, the work of external forces is spent for increasing the bulk elastic energy, the potential energy of the curved lateral surfaces, and for increasing the energy of the thermal movement. Actually in this picture dislocations are an intermediate link of transformation (relaxation) of energy or an intermediate state. With temperature increase the birth of dislocations is facilitated, the interval between cycles is reduced and, at last, they merge in one continuous process.

At different stages of system evolution features of energy transformations are of special interest. In the experiments with initial cooling, the kinetic energy is close to zero, and the potential and internal energies are approximately the same down to the moment of birth of a dislocation pair (Fig.2). The dislocation pair birth on a background of slow growth of the internal energy of the system at the expense of work of the rigid boundaries is accompanied by conversion of a part of the potential energy (elastic pressure) into the kinetic energy. The transition is accompanied by excitation of elastic low-frequency vibrations of the resonant character, with frequency gradually growing in due course, and the amplitude falling. During about a two tens periods of the low-frequency vibrations the latter calm down, and completely pass into the thermal fluctuations. On record of the transition the potential energy decreases by $`1.164mJ_c`$.

Without the prior cooling the described process gets some other character (Fig.3). Higher initial value of the internal energy leads to a more earlier birth of dislocation pair, approximately, by $`1000`$ time steps. ”Premature birth” results in the fact that the dislocations are languid and inactive, as the overall store of the elastic energy for setting them in motion, is not so great yet. The dislocations slowly enough during $`300350`$ time steps advance in directions of the rigid boundaries. The jump of the potential energy during the transition is equal to $`0.537mJ_c`$, that it is much less, than with cooling.

At turn of the dislocations, similar transformations of energy are taking place too. In these cases the jumps of the potential energy are equal, accordingly, to $`1.041mJ_c`$ with the cooling (see fig.1 in ref. Metlov (2002)) and $`2.608mJ_c`$ with no cooling.

Example of potential energy distribution around a dislocation is presented in fig.4. The atoms of the largest energy are placed on the ”compressed” chain. Next series of atoms ranged in energy is placed behind the ”compressed” chain, and only the next series - on the ”stretched” chain.

## III Uniaxial compression of sample under soft boundary conditions

The rigid boundary conditions as though completely, both in thermodynamic and in mechanical sense, isolate the allocated bulk from other part of a crystal. If this is possible to assume from the point of view of thermodynamic isolation, as the heat equilibrium before all is established in a small bulk, from the point of view of far-acting mechanical fields it is not always justified. The soft boundary conditions are reached at the expense of introduction of the periodic boundary conditions along the loading axis. In this connection there arises a question, whether \- will be and as far as to differ character of dislocation behaviour from one under the rigid boundary conditions?

Strain is given by change of the periodicity size with the same velocity, as movement of the rigid boundary in the previous experiments. First dislocations in system consisting of 30\*30 particles with binding energy $`E_b=0.2083mJ_c`$ occur at the $`46839`$-th time step. According to the accepted definition (4) in ref. Metlov (2002) they are dislocations of a type $`\pi _3^{}`$, $`\pi _2^{}`$, $`\pi _3^+`$, $`\pi _2^+`$.

In the given series of experiments the dislocations arise not at edges of up and down boundaries, as in the case of the rigid loading, but at the central parts of free lateral sides of the sample (Fig.5). They move in the directions of the horizontal boundaries and pass through them (Fig.5b). As in such system the stoppers for movement of dislocations, playing the important role in the previous example, are absent, the dislocations continue to move at achievement of the horizontal boundaries. As a result, they meet at the centre of the sample (Fig.5c). Further the picture becomes complicated and in the sample 5, 6 dislocations are observed simultaneously, and, they transit into the structural state ”with micropore” (Fig.5d). At $`47240`$-th time step a part of dislocations come out on the free lateral surfaces, derivating roughnesses of its relief, the others annihilate among themselves, derivating the vacancy at the centre of the sample, and in the system the perfect crystal structure is restored. The described events occur during $`400`$ time steps, that is in current the short interval of time in comparison with the previous phase of elastic strain ($`46800`$ time steps). Furthermore, the system calms down for a long time, and during $`36000`$ time steps the dislocations are absent at all. During this time the strain again proceeds in the elastic manner.

At the $`83152`$-th time step the vacancy at the centre of the sample breaks up to the pair of dislocations $`\pi _3^+`$ and $`\pi _2^{}`$ (Fig.5f), which move in different directions (Fig.5g). The whole series of births and annihilations of dislocations begins with this decay which is not given completely in the fig.5. From this series the fragments, illustrating the merge of two dislocations and the birth of third ones (Fig.5) are only given. At the $`83630`$-th time step from the top boundary begin to move dislocations $`\pi _2^{}`$ and $`\pi _3^+`$. At first the dislocation $`\pi _3^+`$ outstrips the dislocation $`\pi _2^{}`$, crossing the sliding plane of the last-mentioned before arrival of one to this point (Fig.5i, j). At that instant, when the dislocation $`\pi _2^{}`$ reaches the point of crossing the sliding planes (Fig.5i), it begins to attract the first one. As a result of this attraction the first dislocation comes back along its own sliding plane (Fig.5j), both dislocations merge and form a new one (Fig.5l). The latter is pressed out from the sample in parallel to its horizontal boundaries. As a result, in the system perfect crystal structure, already without vacancy is again restored. The following stage of inelastic strain begins approximately through $`28000`$ time steps (Fig.5m).

Thus, it is possible to ascertain, that the general feature, - the cyclic change of elastic and inelastic stages of strain, marked at pressing by the rigid boundaries, is kept in the case of the soft boundaries too.

## IV Cutting sample by three-nuclear knife

In the previous experiments on a nanoscopic level an analogue of a homogeneous and non-hydrostatic state was realised. The influence of a non-uniform loading on character of generation and behaviour of dislocations is of large interest too. This problem was investigated in the next series of computer experiments simulating the cutting of the same sample by a rigid three-atomic knife Metlov (2002). In the moving downwards rigid top boundary the three central atoms are only left. The binding energy of particles in these experiments is accepted to be equal to $`0.0416mJ_c`$, other parameters are same, as in section 1.

The initial elastic stage of strain ends, when in the region of three-nuclear indentor first pair of dislocations is born, the sliding planes of which form an angle of $`60^{}`$. Then they move to the bottom rigid boundary, are turned and leave the sample. However they leave the sample not with parallel rigid side as in a case of uniaxial compression, but mainly at an angle of $`60^{}`$ to it, being directed to the left or right top corners of the sample (see fig. 2 in the ref. Metlov (2002)).

However at general similarity of the script the character of dislocations is different, - they pass in some new structure modification with micropore at the dislocation nucleus Metlov (2002). Owing to micropore a dislocation becomes more localized, than in the usual allocated state. The atomic planes in area divided by a normal to the plane of sliding, diverge at a more larger angles than in the previous example. Such dislocation can be considered as a possible element of large-angle grain boundaries, which at small quantity of these elements can result in the formation of curved boundaries and, as a consequence, in the formation of a fine grain.

Thus, in the previous series of experiments has been shown that dislocations, having the same Burgers vector, can be, at least, in two structure modifications or states, - in allocated (basic) states and ones with a micropore. A distinctive attribute of a state with micropore is the presence on the lattice images of typical pentagons. It is characteristic, that a ”state with micropore” occurs at non-uniform or intense loading more preferably. Except for the mentioned above two structure modifications there are also others Metlov (2002), which can have the large importance in dynamics of IPD.

## V Shear strain of sample by rigid shell

A plenty of dislocations arises at straining a sample under the shear loading. This loading is realised as follows: the sample from 28\*28 particles with binding energy of $`0.0416mJ_c`$ is placed in the rigid two-dimensional shell consisting of atoms of the same type, as the sample. The shell is deformed through movement of the top and bottom sides of the shell to itself with constant velocity in mutually opposite directions.

At an initial stage of strain, dislocations $`\pi _3^{}`$ and $`\pi _2^{}`$ are born (see classification and fig. 3 in ref. Metlov (2002)). Then the first of them decays on two new dislocations according to the equation of reaction:

$$\pi _3^{}+energy\pi _1^{}+\pi _2^{}.$$
(2)
(In formula (7) of ref. Metlov (2002) in recording of this reaction there was an annoying misprint).

Strain under the uniaxial loading leads to a repeated recurrence of the same common script of system behaviour, - birth of dislocations, them turning out, restoration of perfect crystal structure etc. At strain of a sample under the shear loading the system evolution proceeds under essentially different script. In view of special kinematics of such strain the restoration of perfect structure is possible only after a turn of some ”macroscopic” bulk as whole through a finite discrete angle being an element of crystal symmetry. For two-dimensional problem it is the angle of $`60^{}`$. For realization of such a turn it is impossible to do with a sequence of births and annihilations of one or two dislocations only. The system would have to accumulate set of dislocations, and, as a consequence to form new boundaries and fine grains to restore the symmetry even if in a local region. This feature determines the shear loading of strain as the effective tool of material structure transformation. And in most cases dislocations are not in the basic structural state, and in a ”state with micropore”, which is testified by the typical pentagon fragments on the images of a lattice. Owing to ”pentagons” the strongly bent boundaries of fine grains are formed.

## VI Summary

Thus, the kinetics of dislocations is observed in different numerical experiments. It is established that the dislocations may have at least two different structural states. The first of them has whole stretched chains, the second has micropores. The dislocations with micropores, as a rule, are of pentagon form. Owing to micropore a dislocation becomes more localised, than in the usual allocated state. The atomic planes in area divided by a normal to the plane of sliding, diverge at more larger angles. Such dislocation can be considered as a possible element of large-angle grain boundaries, which at small quantity of these elements can result in the formation of curved boundaries and, as a consequence, in the formation of a fine grain. Strain under the uniaxial or ”knife” loadings lead to repeated recurrence of the same common script of system behaviour, - birth of dislocations, their turning out, restoration of perfect crystal structure etc. Alternation of elastic and inelastic strain stages leads one to the assumption that the studied sample can be alternatively as elastic or non-elastic element of more complex bodies such as Foit or Maxwell ones.

At straining a sample under the shear loading the system evolution proceeds under essentially other script. In view of special kinematics of such strain the restoration of perfect structure is possible only after turning some ”macroscopic” bulk as whole through a finite discrete angle being an element of crystal symmetry. For realization of such turn it is impossible to do with sequence of births and annihilations of one or two dislocations only. The system would have to accumulate set of dislocations, and, as a consequence to form new boundaries and fine grains to restore the symmetry even if in a local region. This feature determines the shear loading of strain as an effective tool of material structure transformation.


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# Finite temperature behavior of impurity doped Lithium cluster viz Li6Sn.

## I Introduction

Small clusters are known to behave differently than their bulk counterparts, mainly because of their finite size. The finite size effects are reflected in the most of their properties, like equilibrium geometries, energetics, optical properties, ionization potential, polarizabilities, etcref1 ; ref2 ; ref3 ; ref4 ; ref5 . For example, equilibrium geometries of small as well as medium size clusters are considerably different than the bulk structures. Stability of a class of clusters depends on the filling up of geometric or electronic shell. The well known example of such a stability is that of alkali metal clusters displaying magic numbers. Further, the properties of homogeneous clusters may be altered, some times quite significantly by adding an impurity. In the last few years some work has been reported on the impurity doped clustersheteroclust ; heteroclust1 . These studies have brought out a number of interesting aspects like traping of an impurity, modifications in the equilibrium structures, changes in the bonding characteristics and enhancement or otherwise in the stability. A few studies have also been reported on the optical properties. Many of these properties have been shown to get influnced by the relative difference in the valence, ionic radii and electronegativity.

A majority of the investigations on heterogeneous and homogeneous clusters pertain to the ground state properties. During the last few years a number of experimentalNaexpt ; tinexpt  and theoreticalmelttheo ; sn10 ; sn20  studies on finite temperature behavior of clusters have been reported. Finite temperature behavior of homogeneous clusters turns out to be very intriguing and has brought out many interesting features in contrast to the bulk behavioramvrev . For instance, clusters exhibit a broad peak in the specific heat which is sometimes accompanied by a premelting feature like a shoulder indicating possible isomarization. Recent experimentstinexpt  and simulationssn10 ; sn20  on tin clusters have shown that these clusters become liquidlike at higher temperatures than the bulk melting temperature (Tmbulk) contrary to the belief that solidlike to liquidlike transition in the finite size systems occurs at a temperature lower than Tmbulk because of the surface effects. A number of experiments on Na clusters by Haberland and co-workersNaexpt  have demonstrated that there is no systematic size dependence observed in the melting temperature of clusters between sizes 50 to 200. More interestingly, the peaks in the melting temperature as function of size do not occur at the geometric or electronic shell closing.

In the present work, we investigate the finite temperature behavior of Li6Sn and Li7. Since the impurity is known to change the geometry as well as bonding substantially in the host cluster it is also expected to change the finite temperature properties of the host cluster. The motivation for investigating these clusters comes from our previous study of Sn doped Li clusterslinsn . This study has shown that, doping of lithium cluster with a tetravalent impurity such as Sn, induces a charge transfer from Li to Sn and as a result the nature of bonding changes from metallic like to dominantly ionic like. Preliminary investigation of the finite temperature behavior of Li6Sn has also indicated that this charge transfer induces dramatic effects at low temperatures. The interest in these systems also stems from the anomalous behavior seen in the bulk properties (e.g. electrical resistivity, density, stability function) of Li-Group IV alloys as a function of compositionLugt . These alloys show peak in the resistivity around 20% Sn composition and this has been interpreted as atomic clustering around Sn at this composition whereas other alkali metal-Group IV alloys show peak in the resistivity around 50% composition of Group IV elements. It has also been observed that Li-Si alloyslisi  show 15% volume contraction in the liquid state for Si concentration between 15% to 50% whereas in Na-Sn alloysnasn  melting takes place via rotor phase in which alkali atoms are suppose to diffuse freely while the group IV polyanions perform only rotational or vibrational movement.

As we shall demonstrate in this paper, the impurity induces a quasirotational motion of alkali atoms around Sn at low temperatures. In addition, in the liquid-like state the value of root mean square bond length fluctuations ($`\delta _{\mathrm{rms}}`$) of impurity doped cluster turns out to be considerably lower than that of Li7 indicating that volume expansion upon melting is much less in this cluster. Although it is difficult to establish a direct correlation between the properties of the bulk alloys and a small cluster like Li6Sn, we believe that the physics of impurity induced effects in both the systems essentially has the same origin arising out of the charge transfer which results into the strong ionic bond.

It is now well established that for reliable ion dynamics one must reproduce the bonding properly. Description of ion dynamics critically depends on the correct microscopic description of instantaneous state of electrons as system evolves in time. This is especially true when the nature of bonding may change during evolution of the trajectories at different temperatures. Therefore, for obtaining reliable ion dynamics we have chosen to use density functional theory(DFT). Small size of the system has permitted us to perform ab initio calculations for substantially larger simulation time as compared to the previously published ab initio resultsmelttheo ; sn10 ; sn20 .

The paper is organized as follows. In Sec. II we describe briefly our computational and statistical approaches. Results for the equilibrium geometries, nature of bonding and finite temperature properties are given in Sec. III, and the conclusions are given in Sec. IV.

## II Computational Details

All the calculations have been performed using the Kohn-Sham formulation of density-functional molecular dynamics (MD),Payne  using the nonlocal norm-conserving pseudo-potentials of Bachelet et al. BHS  in Kleinman-Bylander form KB  with the Ceperley-Alder CA  exchange-correlation functional. A cubic supercell of length 30 a.u. is used with energy cutoff of 15 Ry. for Li6Sn and 12 Ry. for Li7, which is found to provide sufficient convergence in total electronic energy(Etot). To have a sufficiently precise evaluation of the Hellmann-Feynman forces on the ions, we ensure that the residual norm of each KS orbital, defined as $`|H_{\mathrm{KS}}\psi _iϵ_i\psi _i|^2`$ ($`ϵ_i`$ being the eigenvalue corresponding to eigenstate $`\psi _i`$ of the KS Hamiltonian $`H_{\mathrm{KS}}`$), was maintained at $`10^{12}`$ a.u. After every ionic movement the total electronic energy is converged up to $`10^5`$ a.u. for low temperatures (T$``$ 200 K) and the convergence is $`10^4`$ a.u. for higher temperatures. Such a high convergence is not warranted in the simulated annealing runs but it is very crucial for probing finite temperature behavior of impurity doped clusters. The ground state and other equilibrium structures have been found by carrying out several steepest-descent runs starting from structures chosen periodically from a high-temperature simulation.

The ionic phase space is sampled by isokinetic MD,isokin  in which the kinetic energy is held constant using velocity scaling. For Li7 we split the temperature range 100 K $`T`$ 1000 K into about 20 different temperatures, performing up to 90 ps of simulation for lower temperatures (i.e. T $``$ 200) and 150-200 ps for higher temperatures. For Li6Sn we split the temperature range 10 K $`T`$ 900 K into about 23 different temperatures, performing up to 200 ps of simulation for lower temperatures (i.e. T $``$ 200) and 150 ps for higher temperatures. This results into total simulation time about 3 ns for Li7 and 5 ns for Li6Sn.

The data obtained from these extensive simulations is used to extract different thermodynamic quantities such as entropy, specific heat, etc. The ionic specific heat is calculated from the fluctuations in the internal energy of the system and is given by,

$$C(T)=\frac{3Nk_B}{2}+\frac{1}{k_BT^2}(V^2_tV_t^2),$$
(1)
where $`V`$ is total electronic energy and $`\mathrm{}_t`$ denotes time averaged over the entire trajectory. A smooth specific heat can be obtained by using multiple histogram (MH) techniqueMH . With multi histogram fit, which is basically a least square fit we extract density of states ($`\mathrm{\Omega }(E)`$) or entropy ($`S(E)=k_B\mathrm{ln}\mathrm{\Omega }(E)`$). From entropy we can compute various thermodynamic quantities like canonical specific heat, $`C(T)=U(T)/T`$, where $`U(T)=Ep(E,T)𝑑E`$ is the average total energy, and where the probability of observing an energy $`E`$ at a temperature $`T`$ is given by the Gibbs distribution $`p(E,T)=\mathrm{\Omega }(E)\mathrm{exp}(E/k_BT)/Z(T)`$, with $`Z(T)`$ the normalizing canonical partition function.

Along with these thermodynamic quantities we also analyze the data using tradition parameters such as the $`\delta _{\mathrm{rms}}`$, defined as

$$\delta _{\mathrm{rms}}=\frac{2}{N(N1)}\underset{I>J}{}\frac{(R_{IJ}^2_tR_{IJ}_t^2)^{1/2}}{R_{IJ}_t},$$
(2)
where $`N`$ is the number of ions in the system, $`R_{IJ}`$ is the distance between ions $`I`$ and $`J`$, and $`\mathrm{}_t`$ denotes a time average over the entire trajectory.

We would like to make few pertinent comments on some technical issues which are specific to ab initio simulations. Since such DFT simulations are quite expensive, a judicious choice of simulation time step ($`\mathrm{\Delta }t`$) , criteria for the convergence in the total electronic energy during Born-Oppenheimer MD ($`\mathrm{\Delta }E_{\mathrm{SCF}}`$) and total simulation time has to be made. Some of these issues may not be very crucial for geometry optimization, since there the details of ion dynamics are secondary. However for reliable extraction of thermodynamic data, the ion dynamics should be faithfully simulated using the accurate forces. Since the calculation of forces involves the total electronic energy (Etot), the choice of $`\mathrm{\Delta }E_{\mathrm{SCF}}`$ can turn out to be crucial. We demonstrate this point by showing potential energy distribution (PED) (shown in Fig. 1) calculated using two different $`\mathrm{\Delta }E_{\mathrm{SCF}}`$ criteria, 0.0001 and 0.00001 a.u., for two temperatures 40 K and 175 K. Let us recall that PED(E,T) denotes accessible energy states between $`E`$ and $`E+dE`$ (where E is total electronic energy of the system). Fig. 1 clearly shows that two different $`\mathrm{\Delta }E_{\mathrm{SCF}}`$ leads to considerably different PEDs. The height of the peak in curve (a) (i.e. $`\mathrm{\Delta }E_{\mathrm{SCF}}=0.00001`$ a.u.) is about 25% higher than the curve (b) (i.e. $`\mathrm{\Delta }E_{\mathrm{SCF}}=0.0001`$ a.u.) at 40 K. Further, it can be seen that the lower accuracy curve is seen to span a broader energy range and we have verified that this leads to the erroneous specific heat in this range of temperatures. However as the temperature rises lower criteria can be used without lose of accuracy.

## III Results and Discussions

### III.1 Finite temperature behavior of host cluster: Li7

We begin our discussion by examining the equilibrium geometries of Li7 (shown in Fig. 2). The ground state structure is a pentagonal bipyramid with D5h symmetry. The excited state is tricapped tetragon (C2v symmetry) with $`0.22`$ eV higher in energy compared to the ground state. These geometries are consistent with the earlier reported workLi7geo . As expected the charge distribution is completely delocalized indicating metallic like bonding in this cluster (not shown).

Before discussing the thermodynamic quantities like specific heat it is instructive to examine normalized potential energy distribution (PED) obtained via our molecular dynamic simulations, as a function of temperature. In Fig. 3 we show PED for different temperatures ranging from 150 K to 500 K. It may be noted from Fig. 3 that the PED for low temperatures is very sharp and narrow indicating that the system spans a very restricted range of energies. Indeed the observed motion at these temperatures shows that atoms oscillate around their equilibrium positions. As temperature increases the pumped in energy is used to break some of the bonds and as a result cluster spans wider configuration space which reflects in the broader PED. We note that around 400 K the PED becomes very flat which indicates that the cluster is spanning large number of energy states with equal probability. This rather broad PED around 400 K and above as compared to the PED for lower temperatures is suggestive of liquid-like nature of the cluster in this range of temperatures.

Some insight can be gained by observing the detailed motion (the movie) of the cluster at few interesting temperature. We note that, around 360 K cluster starts revisiting the ground state via the first excited state and during this process, atoms from the pentagonal ring and atoms capping the ring get interchanged. This processes of interchanging of atoms, becomes more frequent with increasing temperature. Indeed as we shall see this behavior leads to the peak in the specific heat around 425 K. In Fig. 4 we show ionic specific heat of Li7 calculated using Eq. 1 directly (shown in Fig. 4 a) as well as with the multiple histogram technique (shown in Fig. 4 b). Evidently, both the methods yield similar specific heat except that specific heat by MH is much smoother. We note that the specific heat is very broad and does not change significantly after the peak around 425 K. Such a broad peak in the specific heat is a characteristic of small clusters in contrast to the sharp transition observed in the extended systems.

These observations are also supported by the $`\delta _{\mathrm{rms}}`$ which is shown in Fig. 5. As the name suggest $`\delta _{\mathrm{rms}}`$ indicates fluctuations in the bond lengths averaged over all pairs and simulation time. According to the Lindmann criteria the clusters are considered to be in the liquid-like state when $`\delta _{\mathrm{rms}}`$ exceeds 0.1. It is interesting to note that $`\delta _{\mathrm{rms}}`$ shows three distinct regions, a solid-like region below 320 K and a liquid-like region above 450 K. 320 K to 450 K is a transition region and the value of $`\delta _{\mathrm{rms}}`$ rises sharply in this region. If we chose to use the Lindmann criteria to estimate the “melting temperature” then this cluster “melts” between 320 K to 360 K.

To summarize, the specific heat curve indicates that above 425 K Li7 is definitely liquid-like and the transition is characterized by rather broad peak in the specific heat. These features are consistent with the specific heat of Li8 reported in Ref. \[Li8thermo, \]. Both these clusters namely Li7 and Li8 do not show any premelting features.

### III.2 Finite temperature behavior of impurity doped cluster: Li6Sn

In this section we present our results on the impurity doped cluster, namely Li6Sn and contrast the behavior with that of host cluster Li7.

Before studying these finite temperature effects let us examine the equilibrium structures of Li6Sn which are shown in Fig. 6. Firstly, we note that both the geometries are considerably different than that of Li7. Secondly, in the ground state, Sn has six fold coordination whereas the first excited state which is 0.16 eV above the ground state, has five fold coordination with Li atoms. Thus the first excited state has one less Li-Sn bond. Further, these two structures can be obtained by capping the most stable Li4Sn tetrahedron linsn  in two different ways.

Now we turn to the bonding features of the system. Our earlier worklinsn  has shown that a tetravalent impurity like Sn in lithium clusters changes the delocalized metallic like bonding to dominantly ionic like. In Fig. 7 we show the difference charge density of Li6Sn, defined as the difference between the selfconsistent charge density and the superimposed atomic charge density. Quite clearly, the charge gained region is mainly around Sn whereas the charge depletion region is near all Li atoms. This clearly shows that there is a charge transfer from all Li atoms to Sn, filling in the Sn centered p orbitalsobser . Typically the depleted charge is of the order of $`2/3`$ electron per Li atom. As a consequence of the significant charge transfer from Li to Sn, considerable depletion of charge in the region of Li-Li bond is observed which results into weakening of Li-Li bond. This weakening of Li-Li bonds show dramatic effects on the finite temperature behavior of the cluster.

The consequences of weakening of Li-Li bonds are observed at very low temperatures. Around 30 K two Li-Li bonds break and Li atoms get separated into two bunches (see Fig. 8 b and c ). These bunches perform a quasirotational motion around Sn as shown in Fig. 8. We note from Fig. 8 that the initial (Fig. 8 a) and final (Fig. 8 d) geometries are same but have different orientations. Since the motion is observed at very low temperatures the potential barrier joining these two (identical) structures must be very low. This quasirotational motion seen at such a low temperature shows up in the PED of Li6Sn. In Fig. 9 we compare PED of Li6Sn with that of Li7. Evidently, at 150 K the PED of Li6Sn is significantly different than that of Li7. A rather narrow and sharp distribution for Li7 indicates that it is showing clear solid-like behavior exhibiting small oscillations at this temperature, whereas the significantly broader distribution of Li6Sn shows that other modes of excitations are also available to the system at this temperature. In fact the observed motion at this temperature shows breaking of most of the Li-Li bonds. On the other hand at 400 K the PED of both clusters have similar shapes.

Turning to the ionic specific heat of Li6Sn (shown in Fig. 10) we note that the specific heat curve is significantly different than that of Li7. Unlike Li7, it shows a shoulder around 50 Kfootnote  and the main peak is observed at substantially lower temperature (i.e. 250 K ) compared to that of Li7 (425 K). The shoulder in the specific heat curve of Li6Sn corresponds to the quasirotational motion described earlier. As temperature rises further this quasirotational motion becomes more rigorous and eventually around 200 K the bunches of Li atoms lose their identity and exhibit diffusive motion around Sn. This leads to the peak around 250 K in the specific heat.

These observations are also consistent with the $`\delta _{\mathrm{rms}}`$ which is shown in Fig. 5 along with the $`\delta _{\mathrm{rms}}`$ for Li7. For Li6Sn the value of $`\delta _{\mathrm{rms}}`$ rises in two distinct steps. The first step is around 30 K. We recall that quasirotational motion starts around this temperature and another step is around 200 K where the bunches of Li atoms lose their identity and diffuse around Sn.

It is also observed that the value of $`\delta _{\mathrm{rms}}`$ remains nearly constant between 250 to 700 K. Although this effect is small it is noteworthy. In this temperature range the system is liquid-like but instead of random diffusive motion of all atoms in the cluster we observe that Li atoms perform constrained diffusive motion with Sn at the center. The averaged fluctuations in Li-Sn bond in this range of temperatures is found to be within 15%. Thse observations indicate that the main peak around 250 K is associated with the breaking of weak Li-Li bonds. We also note that in Li6Sn though $`\delta _{\mathrm{rms}}`$ satisfies the Lindmann criteria at very low temperature compared to that of Li7, its saturated value is $`0.17`$ which is considerably lower compared to the host Li7 ($`\delta _{\mathrm{rms}}=0.25`$) cluster. This indicates that in the liquidstate the volume expansion of the impurity system is much less than in the case of host cluster. This is consistent with the existence of stronger Li-Sn bond in the system. At still higher temperatures one of the ionic bonds breaks and we observe the first excited state (shown in Fig. 6) in which Sn has one less coordination number than the ground state. Thus the route for evaporation proceeds via the first excited state.

Finally we note that, Li6Sn is an over lithiated cluster, i.e. the number of Li atoms in the cluster are more than those required to complete the p shell of Sn atom. It will be interesting to investigate the finite temperature behavior of a cluster which satisfy the octate rule i.e. like Li4xSnx. In these clusters though we expect that because of complete charge transfer from all Li atoms to Sn, the bonds between Li atoms will be extremely weak, the ionic bond between Li-Sn will be more strong than those in the overlithiated cluster like Li6Sn.

## IV Conclusions

We have presented an ab initio isokinetic MD simulations on Li6Sn and Li7 to demonstrate the dramatic effects induced by the impurity in the host cluster. The key point which emerges out of these calculations is that the essential physics governing these effects comes from the charge transfer from Li to Sn because of the large difference in their electronegativities. In Li6Sn, we observe a quasirotational motion at very low temperature which gives rise to a shoulder in the specific heat curve around 50 K. The main peak is observed at much lower temperature, around 250 K, compared to the host cluster ($``$ 425 K) whereas Li7 shows a broad peak in the specific heat with no premelting features. The motion in the liquid state of Li6Sn is essentially a constrained motion of Li atoms around Sn center.

###### Acknowledgements.

We gratefully acknowledge the financial support of the ISRO-DRDO, India.


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# Comment on ”Theory of two-band superconductors”

Institute of Applied Physics, Chishinau, Moldova.

The main stages of development of the theory of superconducting systems with overlapping energy bands are formulated.

The main references on the classical papers of the author of this theory, Prof. V.A. Moskalenko, and his coworkers are listed. The list also includes papers related to high - temperature superconductivity. Some peculiarities of the two - band model, which give qualitatively new results in comparison to the usual one - band model, are enumerated.

We also list our own publications on thermodynamics and collective oscillations in the two - band systems which are based on a generalization of Moskalenko model of systems with overlapping energy bands for the case of a reduced density of charge carriers.

The application of two-band model for the description of the thermodynamical properties of the compound $`MgB_2`$ is also discussed.

The model of a superconductor with the overlapping of energy bands on the Fermi surface has been proposed by Prof. V. Moskalenko more than 40 years ago  and some time later by H. Suhl, B. Matthias and L. Walker . On the basis of this model Prof. Moskalenko with coworkers (Institute of Applied Physics Moldavian Academy of Sciences) have investigated the thermodynamic and electromagnetic properties of multi-band superconductors. A few books and a lot of articles on this problem had been published, for instance, -.

After the discovery of high temperature superconductivity we attempted to apply our theory to the explanation of a number of properties of these materials. For example, a review of our results has been published in 1991 .

Later we have adapted the generalized Moskalenko model for the investigation of thermodynamic properties and collective oscillations in multi-band systems with a reduced density of charge carries (see, for instance, -).

Recently, many experimental results have been reported on the superconductivity in $`MgB_2,`$ confirming the theoretical concept of the two - band superconductivity.

Consideration of the overlapping of energy bands leads not only to quantitatively but, in some cases, to qualitatively new results as compared to the case of one-band superconductors. For example:

1) In the two-band systems a high temperature superconductivity is possible not only in the case of an attractive interaction between electrons, but even if the interaction has a repulsive character ($`\lambda _{nm}<0,n;m=12`$), provided the relation $`\lambda _{11}\lambda _{22}\lambda _{12}\lambda _{21}<0`$ is fulfilled

2. In the impurity doped two-band superconductors, e.g., the Anderson theorem is violated, namely, a dependence of thermodynamic quantities on concentrations of a non-magnetic impurity appears due to the interband scattering of electrons on impurity atoms .

3. In the two-band superconductors the temperature dependence of the upper critical field $`H_{c2}`$ in the vicinity of $`T_c`$ has a positive curvature due to the relation $`v_{F_1}v_{F_2}`$ ($`v_{Fn}`$ \- the velocity of electron on $`n`$-th cavity of Fermi-surface). In the one-band case the curvature is negative. .

4. In a two-band superconductor an exciton-type collective oscillation mode (the Leggett mode) appears as a consequence of fluctuations of the phase of order parameters in different bands. In a three-band system (and also in a two-band one with a reduced density of charge carriers allowing to map it onto a three-band model) there can be two such oscillatory modes , .

5. On the basis of the theory of superconductivity with overlapping energy bands one can explain a large number of experimental results on High - $`T_c`$ materials .

6.The interest to the two - band model for superconductivity has recently been renewed after the discovery the superconductivity in $`MgB_2`$ $`(T_c40K)`$. A lot of properties of the two-band superconductors were rediscovered in the very recent investigations on diborides and borocarbides. Our review article, published in Usp. Fiz. Nauk. . gives a complete list of the classical achievements in the problem.

The theory presented in Refs. - contains the main physical concepts, the basic equations of the model and analytic expressions for the thermodynamic and electromagnetic characteristics of a superconductor with overlapping energy bands on the Fermi surface. The obtained results are valid for arbitrary values of parameters of the adiabatic two-band model (for pure and doped systems). Therefore, this theory is applicable to the description of the thermodynamic and electromagnetic properties of the two-band superconductors characterized by some peculiarities which impose restrictions on the parameters of the theory. In our opinion, this corresponds, in particular, to the superconducting compound $`MgB_2`$.

As follows from the overview of experimental and theoretical investigations of thermodynamic properties of $`MgB_2`$ , , this compound is a many-band superconductor and anomalies of its properties are captured by the two-band theory of pure  and doped superconductors , . As a matter of fact, this theory includes the same peculiarities as proposed by Moskalenko and his coworkers many years ago (see  and references therein). In particular, for the ratios of the order parameters in different bands ($`\mathrm{\Delta }_1`$ and $`\mathrm{\Delta }_2`$) and the superconducting transition temperature ( $`T_c`$ ) we have $`\frac{2\mathrm{\Delta }_1}{T_c}>3.5`$; $`\frac{2\mathrm{\Delta }_2}{T_c}<3.5`$, while for the relative jump of the heat capacity $`\frac{C_sC_n}{C_n}<1.43`$ irrespectively of the choice of the model parameters.

We note in addition some other results which were obtained long time ago  for the two-band model: the possibility of positive curvature of a function $`H_{c2}(T)`$ near values $`TT_c`$ due to the relation $`v_{F1}v_{F2}`$  ($`v_{Fn}`$ is the electron velocity on the cavity $`n`$ of the Fermi surface).

Another important result, which is used in , ,  for the elucidation of properties of $`MgB_2`$ \- is the violation of Anderson theorem and appearance of the $`T_c`$ dependence on concentration of the non-magnetic impurity due to interband electron scattering on impurity, absence of the critical concentration of impurities. This result was obtained by our group in 1965 .

In our opinion, the essentially new result in the recent development of the theory of systems with overlapping energy bands is the consideration of the angular dependence of the energy gap. Such anisotropic gap is observed $`MgB_2`$.

In this respect we mention the papers -, which have developed the method of calculating the heat capacity in the two-band model taking into account the energy gap anisotropy. The results obtained the above authors are in good agreement with experimental data on heat capacity in $`MgB_2`$ of ordered and non-ordered samples.

In our opinion, the description of physical properties of multi-band superconductors and its application to particular materials ( such as, e.g., $`MgB_2`$ ) should include the earlier achievements mentioned above. We would like to mention the important contribution of Prof. T. Mishonov and his colleagues, who have taken an objective attitude to the papers published in 1959 - 1991 years by Prof. V. Moskalenko and his cowokers.


text:
# References

Comment on “Polynomial-Time Simulation of Pairing Models on a Quantum Computer”

In a recent LetterWu , Wu et al. proposed a polynomial-time algorithm (PTA) for simulations of a wide class of pairing hamiltonians on a NMR quantum computer. While this is an interesting result we want to recall in this Comment the existence of classical algorithms for attacking this problem to any required precision. There are two main sort of algorithms. If the pairing model (PM) turns out to be integrable then it can be solved à la Bethe. This happens in the reduced BCS model characterized by a single coupling constant, but there are more general cases reviewed below. The other algorithm is the density matrix renormalization group (DMRG), which is applicable to both integrable and nonintegrable models.

The basic idea of the Letter is that within the next generation of quantum computers (QC) with up to 10-100 qubits, it will be possible to solve hard quantum many body problems in Hilbert spaces with $`N10^2`$ single particle levels and $`M10^2`$ number of particles. However the authors seem to have overlooked the aforementioned facts concerning the power of analytical and numerical methods as the DMRG. While the analytical methods are only applicable to integrable models, the DMRG is of general applicability.

As mentioned in Wu  the PM is of fundamental importance for nuclear structure studies in medium and heavy nuclei and it was introduced in nuclear physics Bhor  soon after the work of Bardeen, Cooper and Schieffer. Even though the BCS theory explains qualitatively the superconducting phenomenon in finite nuclei, it suffers from the strong number fluctuations.

More recently the (PM) Hamiltonian has been extensively used to describe the physics of ultrasmall superconducting grains. It was shown in this context that only by resorting to the exact numerical solution Duke1 , using the DMRG, was it possible to describe the disappearance of superconducting correlations as a function of the grain size. The ground state energy for systems as large as $`N400`$ with Hilbert space dimensions of $`10^{130}`$ were treated with high numerical accuracy (5 significant figures). In particular, the case of $`N=100`$ was selected to study the convergence properties of the method showing that the exact ground state energy can be obtained to seven significant figures with a moderate computational effort (see Table I of Ref. Duke1 ). The DMRG is a highly accurate iterative method based on the Wilson renormalization group. In the infinite algorithm procedure used in Duke1  the number of iterations needed to obtain the low lying states of a pairing Hamiltonian is $`N/2`$ which has to be compared with the $`N^4`$ computational steps required by PTA of Ref. Wu . At each iteration de DMRG procedure stores the matrix elements of all relevant operators in an optimum subspace of $`m`$ selected states. Due to the exponential convergence of the method $`m`$ is tuned to obtain the desired precision. For a general pairing hamiltonian there are three operators per level, therefore the total memory usage is $`O(3m^2N)`$ which for reasonable values of $`m10^2`$ allows the treatment of systems with $`N10^3`$. In Duke1  we used a constant pairing interaction but the DMRG approach can easily accommodate arbitrary pairing matrix elements, and it is specially suited to give the ground state and the low lying excited states.

Immediately after this work appeared, it was realized that the PM has been solved exactly by Richardson in the 1960’s Richa . Recently apli , the exact solution of the PM has been generalize to a large class of pairing Hamiltonians. The most general pairing Hamiltonian can be written as

$$H_p=\underset{i}{}\epsilon _in_i+\underset{ij}{}V_{ij}^1c_{i+}^{}c_i^{}c_jc_{j+}+\underset{ij}{}V_{ij}^2n_in_j$$
(1)
where $`n_i=c_{i+}^{}c_{i+}+c_i^{}c_i`$ and $`i`$ runs over the $`N`$ double degenerate levels. Note that the third term corresponds to a monopole interaction absent in the Hamiltonian treated in the Letter. As shown in ref. apli  there is a wide subset of exactly solvable Hamiltonians parametrizing the interaction as $`\epsilon _i=ϵ_ig_{k\left(i\right)}\gamma \left(ϵ_iϵ_j\right)\mathrm{cot}\gamma \left(\eta _i\eta _j\right)`$, $`V_{ij}^1=2g\frac{\gamma \left(ϵ_iϵ_j\right)}{\mathrm{sin}\gamma \left(\eta _i\eta _j\right)}`$ and $`V_{ij}^2=\frac{g}{2}\gamma \left(ϵ_iϵ_j\right)\mathrm{cot}\gamma \left(\eta _i\eta _j\right)`$. Where $`g`$, $`ϵ_i`$ and $`\eta _i`$ are a set of $`2N+1`$ free parameters and $`\gamma `$ can take the values $`0`$, $`1`$ and $`i`$ defining the three families of exactly solvable models, the rational, the trigonometric, and the hyperbolic models respectively. As we see, among the $`2N^2N`$ set of free parameters of the most general and non-integrable Hamiltonian (1), a restriction to a subset of $`6N+3`$ free parameters leads to an exactly solvable Hamiltonian. We believe that most of the physical problems can be modelled with a pairing Hamiltonian within the integrable subset, but if some particular case requires a non-integrable pairing Hamiltonian, it can then be solved numerically to the desired precision using the DMRG.

J. Dukelsky1, J.M. Román2 and G. Sierra2

1 Instituto de Estructura de la Materia, CSIC, Spain.

2 Instituto de Física Teórica, CSIC-UAM, Spain.

PACS numbers: 03.67.Lx, 21.60.-n, 74.20.Fg


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# Search for Baryons in the Radiative Penguin Decay 𝑏→𝑠𝛾

Present address: \]McGill University, Montréal, Québec, Canada H3A 2T8 CLEO Collaboration

(May 2, 2003)

## Abstract

We have searched for the baryon-containing radiative penguin decays $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$ and $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, using a sample of $`9.7\times 10^6`$ $`B\overline{B}`$ events collected at the $`\mathrm{{\rm Y}}(4S)`$ with the CLEO detector. We find no evidence for either, and set 90% confidence level upper limits of

$$[(B^{}\mathrm{\Lambda }\overline{p}\gamma )+0.3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<3.3\times 10^6,$$

$$[(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )+0.4(B^{}\mathrm{\Lambda }\overline{p}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<6.4\times 10^6.$$

From the latter, we estimate

$$(BX_s\gamma ,X_scontainingbaryons)_{E_\gamma >2.0\mathrm{GeV}}<3.8\times 10^5.$$

This limit implies upper limits on corrections to CLEO’s recent measurement of branching fraction, mean photon energy, and variance in photon energy from $`bs\gamma `$ that are less than half the combined statistical and systematic errors quoted on these quantities.

preprint: CLNS 03/1824preprint: CLEO 03-08

The branching fraction for the radiative penguin decay $`bs\gamma `$ has been shown to place significant restrictions on physics beyond the Standard Model (SM) Hurth . The photon energy spectrum, in contrast, is insensitive to beyond-SM physics Anatomy , but provides information on the $`b`$ quark mass and momentum within the $`B`$ meson, information useful for determining the CKM matrix elements $`|V_{ub}|`$ and $`|V_{cb}|`$. Some measurements of $`(bs\gamma )`$ old ; Belle , including the most precise one to date new , and the best measurement of the photon energy spectrum new  include a technique (“pseudoreconstruction”) that has reduced sensitivity to those $`BX_s\gamma `$ decays with baryons in the final state. It is therefore important to determine what fraction of $`BX_s\gamma `$ decays lead to baryons, or to place an upper limit on that fraction.

Calculations of the mass distribution of the $`s\overline{q}_{spectator}`$ system that hadronizes into $`X_s`$ Ali-Greub ; Anatomy  show 1/3 of the spectrum above 2.05 GeV/$`c^2`$, the threshold for $`\mathrm{\Lambda }\overline{p}`$ (the lightest baryon-containing final state), so a sizeable rate for $`bs\gamma `$ with baryons would not be unexpected. Of the spectrum above $`\mathrm{\Lambda }\overline{p}`$ threshold, 2/3 is below 2.5 GeV/$`c^2`$, so one expects the baryon-containing final states to be dominated by $`\mathrm{\Lambda }\overline{N}`$ and $`\mathrm{\Sigma }\overline{N}`$. Thus, measurements of the branching fractions for $`B\mathrm{\Lambda }\overline{N}\gamma `$ and $`B\mathrm{\Sigma }\overline{N}\gamma `$ would help estimate a correction to the $`bs\gamma `$ branching fraction and photon energy spectrum. In addition, the decay $`B\mathrm{\Lambda }\overline{N}\gamma `$ provides a method for determining the helicity of the photon in $`bs\gamma `$. For $`\mathrm{\Lambda }\overline{N}`$ systems near threshold (s-wave), or for $`\mathrm{\Lambda }`$ and $`\overline{N}`$ near back-to-back to the photon (thus orbital angular momentum perpendicular to the photon), the $`\mathrm{\Lambda }`$ and $`\gamma `$ have the same helicity. A measurement of the $`\mathrm{\Lambda }`$ helicity, via its decay angle distribution, gives a measurement of the $`\gamma `$ helicity. We have therefore conducted searches for $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$ and $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$ and their charge conjugates.

The data used for this analysis were taken with the CLEO detector CLEO-detector  at the Cornell Electron Storage Ring (CESR), a symmetric $`e^+e^{}`$ collider, and consist of 9.1 fb-1 on the $`\mathrm{{\rm Y}}(4S)`$ resonance ($`9.7\times 10^6B\overline{B}`$ events) and 4.4 fb-1 60 MeV below the resonance. We select hadronic events that contain a $`\mathrm{\Lambda }p\pi ^{}`$, a $`\overline{p}`$, and a high energy photon ($`E_\gamma ^{lab}>`$1.5 GeV), or contain a $`\overline{\mathrm{\Lambda }}`$, a $`p`$, and a high energy photon. (Henceforth, charge conjugate modes are implied.) For the $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$ search we do not reconstruct the $`\mathrm{\Sigma }^0`$, but analyze as if the decay were $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, not detecting the soft photon from $`\mathrm{\Sigma }^0\mathrm{\Lambda }\gamma `$. The high energy photon must lie in the central region of the calorimeter $`(|\mathrm{cos}\theta _\gamma |<0.7)`$, must not form a $`\pi ^0`$ or $`\eta `$ meson with any other photon in the event, and must have a lateral energy distribution in the calorimeter consistent with that for a photon. The $`\mathrm{\Lambda }`$ requirements involve significance of displacement of vertex from interaction point and consistency of $`dE/dx`$ and time of flight of the decay proton candidate with expectation. They result in a $`\mathrm{\Lambda }`$ candidate sample that is 90% pure. The antiproton candidate must pass $`dE/dx`$ and time of flight requirements and must not form a $`\overline{\mathrm{\Lambda }}`$ with any $`\pi ^+`$ candidate in the event.

We compute the standard $`B`$ reconstruction variables $`M_{\mathrm{cand}}\sqrt{E_{\mathrm{beam}}^2P_{\mathrm{cand}}^2}`$ and $`\mathrm{\Delta }EE_{\mathrm{cand}}E_{\mathrm{beam}}`$, keeping for further analysis events with $`M_{\mathrm{cand}}>5.0`$ GeV/$`c^2`$ and $`|\mathrm{\Delta }E|<0.5`$ GeV. $`P_{cand}`$ and $`E_{cand}`$ are computed from $`\mathrm{\Lambda }`$, $`\overline{p}`$, and $`\gamma `$ only, both for $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$ and $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$. With this event selection, there is negligible background from other $`B`$ decay processes, but substantial background from continuum processes: initial state radiation, photons from decays of $`\pi ^0`$ or $`\eta `$ that have escaped the veto, photons from decays of other hadrons. To suppress the continuum background, we compute twelve event shape variables and apply loose cuts on three of them. The twelve variables are then used as inputs to a neural net. The net is trained to distinguish between signal and continuum background using Monte Carlo samples of each. Monte Carlo samples distinct from those used to train the net are used to determine that cut on neural net output which would give the lowest upper limit on the branching fraction should the branching fraction actually be zero, and also that cut which would allow us to see the smallest possible signal. Those two cuts differ little, and we use their average.

The event shape variables are calculated in two frames of reference, the lab frame and the primed frame, the frame of the system recoiling against the photon. Variables in the primed frame are better at rejecting initial state radiation; those in the lab frame are better at rejecting other continuum events. The twelve input variables to the neural net are 1) $`|\mathrm{cos}\theta _{tt}|`$, where $`\theta _{tt}`$ is the angle between the thrust axis of the candidate $`B`$ and the thrust axis of the rest of the event, calculated in the lab frame; 2) $`|\mathrm{cos}\theta _{tt}^{}|`$, the same, but calculated in the primed frame; 3) the thrust of the candidate $`B`$; 4) the thrust of the rest of the event; 5) $`R_2`$, the ratio of second and zeroth Fox-Wolfram FW  moments, calculated in the lab frame; 6) $`R_2^{}`$, the same, but calculated in the primed frame; 7) $`|\mathrm{cos}\theta ^{}|`$, where $`\theta ^{}`$ is the angle between the photon and the thrust axis of the rest of the event, all calculated in the primed frame; 8) and 9) energies in 20 and 30 cones about the photon direction (excluding the photon energy); 10) the sum of the magnitudes of the component of momentum perpendicular to the thrust axis of the candidate $`B`$, for particles more than 45 from this axis, divided by the sum of the magnitudes of momentum for all particles, in both sums excluding particles from the candidate $`B`$, in the lab frame; 11) the same, but evaluated in the primed frame; and 12) $`\mathrm{cos}\theta _B`$, where $`\theta _B`$ is the angle between the beam direction and the direction of the candidate $`B`$.

The loose cuts are $`R_2<0.5`$, $`R_2^{}<0.3`$, $`|\mathrm{cos}\theta _{tt}|<0.8`$. Having obtained substantial suppression of background with the loose cuts and the cuts on the net output, our final selection is from the $`2D`$ distribution in $`M_{\mathrm{cand}}\mathrm{\Delta }E`$ space. We define a “signal box” $`|\mathrm{\Delta }E|<84`$ MeV, $`|M_{\mathrm{cand}}M_B|<8`$ MeV$`/c^2`$, which, based on Monte Carlo simulation, should contain $``$90% of the $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$ signal events and $`(0.75\pm 0.15)`$% of the background events. We use the yield of events in the large $`M_{\mathrm{cand}}\mathrm{\Delta }E`$ region (excluding the signal box), $`M_{\mathrm{cand}}>5.0`$ GeV/$`c^2`$, $`|\mathrm{\Delta }E|<0.5`$ GeV, to predict the background in the signal box. For $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, we shift the signal box by 114 MeV to negative $`\mathrm{\Delta }E`$, compensating for the missing soft photon from $`\mathrm{\Sigma }^0\mathrm{\Lambda }\gamma `$. The shifted signal box should contain $``$80% of the $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$ signal events.

The $`2D`$ distributions in $`M_{\mathrm{cand}}\mathrm{\Delta }E`$ space, On-4S resonance and Below-resonance, are shown in Fig. 1. There are 84 events On-resonance, and 43 events Below-resonance (with $``$ half the luminosity), leading to a background prediction of 0.6 events On, 0.3 events Below, in either signal box. In the $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$ signal box, we observe zero events On and one event Below. In the $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$ signal box, we observe one event On and zero events Below. The one On event has a $`B`$ rest frame photon energy of 2.18 GeV, estimated by imposing the constraints that the undetected $`\mathrm{\Sigma }^0\mathrm{\Lambda }\gamma `$ decay photon brings $`\mathrm{\Delta }E`$ to zero, and combines with the $`\mathrm{\Lambda }`$ to give the $`\mathrm{\Sigma }^0`$ mass. Thus, we have no evidence for $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, and have a 90% confidence level upper limit on its true mean of 2.30 events. For $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, with one event observed and a background of 0.6 events expected, we also have no evidence of signal. We use the pre-Feldman-Cousins PDG procedurePDGlim  for calculating upper limits. We allow for a systematic error in background by conservatively using only half the expected background in the upper limit calculation. That gives a “conservative 90% confidence level” upper limit of 3.64 events. With the additional requirement that the $`B`$ rest frame photon energy be greater than 2.0 GeV, the background in the large $`M_{cand}\mathrm{\Delta }E`$ region drops to 27 events On and 15 events Below, with 0.21 background events predicted for the $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$ signal box. This leads to an upper limit of 3.80 events for $`E_\gamma >`$ 2.0 GeV.

The upper limit on the branching fraction will be those upper limits on the number of signal events, divided by the number of charged $`B`$’s, by the $`\mathrm{\Lambda }p\pi ^{}`$ branching fraction, and by the detection efficiency.

We assume equal number of charged and neutral $`B`$’s, noting that a correction for this assumption can be applied at such time as the $`B^+B^{}`$ to $`B^0\overline{B^0}`$ ratio in $`\mathrm{{\rm Y}}(4S)`$ decays has been well determined. Thus, we have 9.7 million charged $`B`$’s. We assign a $`\pm `$2% uncertainty to that number.

We use Monte Carlo simulation to determine the efficiency for detecting $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, and $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$. The Standard Model predicts left-handed photons and $`s`$ quarks in $`bs\gamma `$, and thus the $`\mathrm{\Lambda }`$’s in $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$ will tend to be left-handed. This tendency decreases the number of pions from $`\mathrm{\Lambda }p\pi ^{}`$ that decay against the $`\mathrm{\Lambda }`$ boost direction. Such pions are soft and more difficult to detect. Thus, SM decays will have a detection efficiency higher than that of unpolarized $`\mathrm{\Lambda }`$’s. For an upper limit, we conservatively assume unpolarized $`\mathrm{\Lambda }`$’s. For $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, we also assume unpolarized $`\mathrm{\Lambda }`$’s.

The efficiency as a function of $`\mathrm{\Lambda }\overline{p}`$ mass is shown in Fig. 2. The sharp fall-off near 3.5 GeV/$`c^2`$ is caused by the photon energy requirement, $`E_\gamma ^{lab}>1.5`$ GeV. The gentler decrease from 2.4 to 3.4 GeV/$`c^2`$ is caused by the background suppression requirements. Similar results are obtained for $`\mathrm{\Sigma }^0\overline{p}`$. We assume a $`\mathrm{\Lambda }\overline{p}`$ mass distribution ($`\mathrm{\Sigma }^0\overline{p}`$ mass distribution) given by the parton-level hadronic mass distribution Ali-Greub ; Anatomy  times a phase space factor $`P/M`$, $`P`$ being the momentum of $`\mathrm{\Lambda }`$ or $`\overline{p}`$ ($`\mathrm{\Sigma }^0`$ or $`\overline{p}`$) in the $`\mathrm{\Lambda }\overline{p}`$ ($`\mathrm{\Sigma }^0\overline{p}`$) rest frame, for that value of $`\mathrm{\Lambda }\overline{p}`$ ($`\mathrm{\Sigma }^0\overline{p}`$) mass $`M`$. We have also used a weighting $`P^3/M`$, appropriate for a p-wave system.

As we are primarily interested in decays with a high energy photon, we compute the efficiency for the subset of events with $`B`$ rest frame photon energy $`E_\gamma >1.5`$ GeV ($`M_{\mathrm{\Lambda }\overline{p}}<3.5`$ GeV/$`c^2`$), and with $`E_\gamma >2.0`$ GeV ($`M_{\mathrm{\Lambda }\overline{p}}<2.6`$ GeV/$`c^2`$). For $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, for events with $`E_\gamma >1.5`$ GeV we find efficiencies of 11.6% (for $`P/M`$) and 10.5% (for $`P^3/M`$); for events with $`E_\gamma >2.0`$ GeV we find an efficiency of 12.4% in both cases. For the $`E_\gamma >1.5`$ GeV case, we conservatively use the smaller efficiency. For $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, for events with $`E_\gamma >1.5`$ GeV we find efficiencies of 9.4% (for $`P/M`$) and 8.2% (for $`P^3/M`$); for events with $`E_\gamma >2.0`$ GeV we find an efficiency of 10.6% in both cases.

There are also systematic errors in the efficiency from uncertainty in the simulation of the detector performance (track-finding, photon-finding, vertex-finding, resolutions) and an uncertainty in the modeling of the other $`B`$. We estimate these at $`\pm 8.2`$%.

We obtain a conservative 90% confidence level upper limit on the branching fraction by using unpolarized $`\mathrm{\Lambda }`$’s, using the $`P^3/M`$ option for the $`\mathrm{\Lambda }\overline{p}`$ ($`\mathrm{\Sigma }^0\overline{p}`$) mass distribution, and then increasing the limit so obtained by 1.28 times the quadratic sum of the two remaining systematic errors, $`\pm 2`$% from number of $`B`$’s and $`\pm 8.2`$% from detector simulation and modeling of the other $`B`$.

While our specific goal in the first search was $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, we also have sensitivity to the decay $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, $`\mathrm{\Sigma }^0\mathrm{\Lambda }\gamma `$ in that analysis. Our efficiency for the latter decay is 0.3 times that of the former. Similarly, while our specific goal in the second search was $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, we also have sensitivity to $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, 0.4 that for $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$. Hence, our primary results can be written

$$[(B^{}\mathrm{\Lambda }\overline{p}\gamma )+0.3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )]_{E_\gamma >1.5\mathrm{GeV}}<3.9\times 10^6,$$

$$[(B^{}\mathrm{\Lambda }\overline{p}\gamma )+0.3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<3.3\times 10^6,$$

$$[(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )+0.4(B^{}\mathrm{\Lambda }\overline{p}\gamma )]_{E_\gamma >1.5\mathrm{GeV}}<7.9\times 10^6,$$

$$[(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )+0.4(B^{}\mathrm{\Lambda }\overline{p}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<6.4\times 10^6.$$

From these upper limits, we would like to obtain an upper limit on the branching fraction for $`bs\gamma `$ leading to baryons. Our first step in this direction uses isospin considerations. The parton-level final states, $`s\overline{u}`$ and $`s\overline{d}`$, form an isospin doublet, and the hadronization process should conserve isospin. This gives $`(B^{}\mathrm{\Lambda }\overline{p}\gamma )=(\overline{B}^0\mathrm{\Lambda }\overline{n}\gamma )`$, and $`(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )=(\overline{B}^0\mathrm{\Sigma }^0\overline{n}\gamma )=1/2(B^{}\mathrm{\Sigma }^{}\overline{n}\gamma )=1/2(\overline{B}^0\mathrm{\Sigma }^+\overline{p}\gamma )`$. Thus $`(B\mathrm{\Sigma }\overline{N}\gamma )=3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )`$, and $`(B(\mathrm{\Lambda }or\mathrm{\Sigma })\overline{N}\gamma )=3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )+(B^{}\mathrm{\Lambda }\overline{p}\gamma )`$. Multiplying the last upper limit given above by 3, we have $`[(B\mathrm{\Sigma }\overline{N}\gamma )+1.2(B\mathrm{\Lambda }\overline{N}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<1.9\times 10^5`$, which we use as our limit on $`(B(\mathrm{\Lambda }or\mathrm{\Sigma })\overline{N}\gamma )`$.

The above branching fraction limit is for both baryon and antibaryon in the lowest lying baryon SU(3) octet. We must also consider decays with one of the baryons in the decuplet (i.e., $`B\mathrm{\Sigma }\overline{\mathrm{\Delta }}\gamma `$ and $`B\mathrm{\Sigma }(1385)\overline{N}\gamma `$), decays involving higher-mass octet and decuplet members, and non-resonant decays such as $`B(\mathrm{\Lambda }or\mathrm{\Sigma })(\overline{N}or\overline{\mathrm{\Delta }})\pi \gamma `$. The requirement that $`E_\gamma (B\mathrm{rest}\mathrm{frame})`$ be greater than 2.0 GeV translates into an upper limit on the mass of the baryon-antibaryon system of 2.60 GeV/$`c^2`$. The various mass thresholds are: $`\mathrm{\Lambda }\overline{N}`$, 2.05 GeV/$`c^2`$; $`\mathrm{\Sigma }\overline{N}`$, 2.13 GeV/$`c^2`$; $`\mathrm{\Sigma }\overline{\mathrm{\Delta }}`$, 2.43 GeV/$`c^2`$; $`\mathrm{\Sigma }(1385)\overline{N}`$, 2.32 GeV/$`c^2`$. Thus, phase space will suppress the octet-decuplet rates relative to the octet-octet rates. Combining this with the falling parton-level hadronic mass distribution given by the spectator model Ali-Greub , or the calculation of Kagan and Neubert Anatomy , we estimate a suppression of a factor of $``$4. This is partially compensated by the factor of 2 more spin states available in the octet-decuplet combination. A plausible assumption is that the octet-decuplet contribution would be $``$1/2 that of the octet-octet contribution. Octet-decuplet pairs with an excited member are above the 2.60 GeV/$`c^2`$ cutoff imposed by the 2.0 GeV photon energy requirement, and octet-octet pairs with excited members have thresholds very close to the cutoff. Non-resonant $`(\mathrm{\Lambda }or\mathrm{\Sigma })(\overline{N}or\overline{\mathrm{\Delta }})\pi `$ states will have thresholds below the cutoff, but will be phase-space-suppressed relative to $`(\mathrm{\Lambda }or\mathrm{\Sigma })\overline{N}`$. From all this, we take as our working assumption $`(bs\gamma ,withbaryons)_{E_\gamma >2.0\mathrm{GeV}}=2(B(\mathrm{\Lambda }or\mathrm{\Sigma })\overline{N}\gamma )_{E_\gamma >2.0\mathrm{GeV}}`$, and hence $`(bs\gamma ,withbaryons)_{E_\gamma >2.0\mathrm{GeV}}<3.8\times 10^5`$.

CLEO’s recent study new  of $`bs\gamma `$ reported a branching fraction for $`E_\gamma >2.0`$ GeV, corrected for the $`bd\gamma `$ contribution, of $`(2.94\pm 0.39\pm 0.25)\times 10^4`$. Our upper limit on the branching fraction for $`bs\gamma `$ leading to baryons, with $`E_\gamma >2.0`$ GeV, $`3.8\times 10^5`$, is 13% of that number. The recent study new  had an efficiency for detecting $`Bbaryons\gamma `$ that was 1/2 of that for modes not involving baryons. That implies an upper limit on the correction needed for the branching fraction reported there of 6.5%, less than half the combined reported statistical ($`\pm 13\%`$) and systematic ($`\pm 8\%`$) errors.

CLEO’s recent study new  of $`bs\gamma `$ also reported information on the photon energy spectrum: an average energy $`E_\gamma =(2.346\pm 0.032\pm 0.011)`$ GeV, and a variance $`(E_\gamma E_\gamma )^2=(0.0226\pm 0.0066\pm 0.0020)`$ $`\mathrm{GeV}^2`$. Both averages were taken only for photons above 2.0 GeV. The average energy of $`B`$ rest frame photons from events with baryons (averaging only for photons above 2.0 GeV) is $``$2.1 GeV, 250 MeV lower than the published mean. The upper limit on the correction to the first moment is thus 6.5% of 250 MeV, i.e. 16 MeV (compared with the published statistical and systematic errors of 32 MeV and 11 MeV, respectively). The limit on the correction to the variance is 0.0025 $`\mathrm{GeV}^2`$, which is 36% of the combined quoted statistical and systematic errors on the variance.

In conclusion, we have conducted searches for the exclusive radiative penguin decays $`B^{}\mathrm{\Lambda }\overline{p}\gamma `$, and $`B^{}\mathrm{\Sigma }^0\overline{p}\gamma `$, found no evidence for either, and placed upper limits on them of

$$[(B^{}\mathrm{\Lambda }\overline{p}\gamma )+0.3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )]_{E_\gamma >1.5\mathrm{GeV}}<3.9\times 10^6,$$

$$[(B^{}\mathrm{\Lambda }\overline{p}\gamma )+0.3(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<3.3\times 10^6,$$

$$[(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )+0.4(B^{}\mathrm{\Lambda }\overline{p}\gamma )]_{E_\gamma >1.5\mathrm{GeV}}<7.9\times 10^6,$$

$$[(B^{}\mathrm{\Sigma }^0\overline{p}\gamma )+0.4(B^{}\mathrm{\Lambda }\overline{p}\gamma )]_{E_\gamma >2.0\mathrm{GeV}}<6.4\times 10^6.$$

With plausible assumptions, this leads to the conclusion that $`bs\gamma `$ decays with baryons in the final state and $`E_\gamma >2.0`$ GeV constitute at most 13% of all $`bs\gamma `$ decays with $`E_\gamma >2.0`$ GeV. With that limit, the upper limit on corrections to our recent measurement new  of the $`bs\gamma `$ branching fraction, the mean energy of the photon, and the variance in the photon energy, are less than half of the combined quoted statistical and systematic errors.

We gratefully acknowledge the effort of the CESR staff in providing us with excellent luminosity and running conditions. This work was supported by the National Science Foundation, the U.S. Department of Energy, the Research Corporation, and the Texas Advanced Research Program.