Ab initio study of magnetism and interaction of graphene with the polar MnO(111) surface

摘要: Abstract Simulation of graphene adsorption onto the oxygen-terminated polar manganese monoxide surface (111) was performed as a function hydrogen coverage based on density functional theory. Local atomic reconstructions SLG/H:MnO(111) interface, and their thermodynamic, electronic magnetic properties were methodically analyzed for different models. The bond lengths energy values found structure in systems, effects spectrum interface studied its reconstructions. effective charges local moments carbon atoms nearest-neighbor determined considered Charge transfer from atom to due reconstruction structures, correlating with hydrogenation rate. Hydrogenation provides p-n junction, turning into an n-type semiconductor. latter opens way creation field-effect transistors. This paper predicts magnetism zero-defect adsorbed hydrogenated MnO(111) insulator, discusses nature such magnetism.