Growing sp2 materials on transition metals: calculated atomic adsorption energies of hydrogen, boron, carbon, nitrogen, and oxygen atoms, C2 and BN dimers, C6 and (BN)3 hexamers, graphene and h-BN with and without atomic vacancies

Abstract

Growth and stability of graphene and h-BN are studied with density functional theory. The energetics of adsorbed atoms, dimers and hexamers, and the stability of the strained mono-layers are predicted from the creation energies of mono-vacancies.