First-principles calculation of the electronic structure and EELS spectra at the graphene/Ni(III) interface

A spin-polarized first-principles calculation of the atomic and electronic structure of the graphene/Ni(111) interface is presented. Different structural models have been considered, which differ in the positions of the carbon atoms with respect to the nickel topmost layer. The most probable structure, which has the lowest energy, has been determined. The distance between the floating carbon layer and the nickel surface is found smaller than the distance between graphene sheets in bulk graphite, in accordance with experimental measurements. The electronic structure of the graphene layer is strongly modified by interaction with the substrate and the magnetic moment of the surface nickel atoms is lowered in the presence of the graphene layer. Several interface states have been identified in different parts of the interface two-dimensional Brillouin zone. Their influence on the electron energy loss spectra has been evaluated.