ELECTRONIC STRUCTURE AND PHYSICAL PROPERTIES OF GRAPHENE/MnO(111) INTARFACE: AB INITIO STUDY
Simulation of the interface graphene/H:MnO(111) was performed using density functional theory. The dependence of the properties of the interface on substrate hydrogenation was studied. Local atomic reconstructions of the interface between graphene and H:MnO(111) surface, its electronic and magnetic properties were studied. The effects of interface hydrogenation on its electronic spectrum were studied. The effective charges on carbon atoms and nearest neighbors were determined. Charge transfer from carbon atom to the nearest neighbors was found which is caused by reconstruction of atomic and electronic structure and correlates with hydrogenation degree of the interface. It is shown that hydrogenation significantly changes the interfacial electronic properties, in particular it results in decrease of work functions of the substrate and adsorbed graphene.