▎ 摘　　要

We present a density functional theory (DFT) study of the structural, electronic and magnetic properties of the superatom VLi8 supported on graphene surface. The four typical configurations of VLi8 superatom in contact with graphene surfaces are a square contact configuration (Squ-contact), a triangle contact configuration (Tricontact), a linear contact configuration (Lin-contact) and a vertex contact configuration (Ver-contact), respectively. The results show that the VLi8 superatom adsorbed on the surface of graphene maintains its structural stability regardless of the type of adsorption and has an enhanced magnetism (approximate 6 mu(B)/cell) compared to free VLi8 superatom (5 mu(B)). The further calculation also shows that the VLi8 superatom on graphene exhibit a robust ferromagnetic coupling. Our research on superatomic assembly provides a new way to develop new magnetic film nanomaterials.