Interaction of bilayer graphene with MnO(111) surface films

Using density functional theory, we have carried out an ab initio simulation of magnetism and adsorption of Bernal-stacked (AB) bilayer graphene (BLG) on the polar manganese monoxide (111) surface terminated by oxygen. We have carried out a systemic study of the local atomic reconstructions of the bilayer graphene/MnOx(111) interface, and their electronic properties. For the first time, the bond length and the adsorption energy have been found for different reconstructions of the surface atomic structure in BLG/MnOx(111) systems.