▎ 摘　　要

The electronic properties of vanadium atoms adsorbed on clean and graphene-covered Cu(111) surface have been systematically studied using ab initio theoretical method. Two coverages (1/9 ML and 1 ML) of vanadium adsorption are considered in this work. Our calculations indicate that V staying underneath the Cu surface is found to be the most stable adsorption site at the aforementioned two coverages for V/Cu(111). However, such adsorption may lead to undesired properties. Therefore, we introduce graphene as a buffer layer to effectively alleviate the direct interaction between V and Cu surface. The calculations show that electronic properties of the original graphene layer are significantly affected by the interactions of C atoms with the V adatoms; the Dirac point of graphene is "destroyed" as a consequence at both coverages. In the V/Gra/Cu(111) system, the interaction between graphene layer and the substrate Cu atoms remains weak as in the Gra/Cu(111) system. Moreover, a relatively low coverage of 1/9 ML gives rise to a spin-polarized system while a non-spin-polarized system is observed at the coverage of 1 ML. This finding offers a new way for the application of vanadium-based materials in reality.