LAUSR

Abstract The ability to manipulate the add-atom arrangement on a two-dimensional material surface is greatly desired for material functionalization. Herein, the structural stability, magnetic properties, and add-atom interaction of hydrogenated graphene contacted by N-terminal cubic BN (111) surface are investigated by using density functional theory calculations. It is found that the magnetic moments of hydrogen adsorption sites are different at different sublattices owing to the broken symmetry induced via interfacial interactions. Besides, the indirection interaction of surface hydrogen atoms mediated by the graphene lattice is significantly modified, which depends on the stacking orientation of graphene on BN (111). The results indicate a pathway on the modification of graphene via manipulating the add-atom interaction through the interfacial contact.