First principles study of structural, electronic and magnetic properties of graphene adsorbed on the O-terminated MnO(111) surface

In this work, structural, electronic and magnetic properties of graphene adsorbed on MnO(111) with O-terminated surface depending on the number of vacancies in graphene/MnOx(111) interface are investigated using density functional theory. Local atomic reconstructions of the graphene/MnOx(111) interface, and their thermodynamic, electronic and magnetic properties were also studied. Bond lengths and adsorption energy were obtained for various reconstructions of graphene/MnOx(111) interface. Influence of graphene adsorption on the electronic structure of graphene/MnOx(111) interface for various reconstructions is also discussed. The charge transfer and local magnetic moments of carbon atoms and nearest-neighbor atoms were determined for these adsorption models. The charge transfer from carbon to nearest-neighbor atoms is due to the reconstruction of the local atomic and electronic structures, correlating with the number of oxygen vacancies in the interfaces. Magnetism of undefected graphene adsorbed on insulator MnOx(111) substrate with oxygen vacancies is also focused on discussing. © 2017 Elsevier B.V.