▎ 摘　　要

The structural and electronic properties of [PW12O40](3-) (PW12) anion deposited on a graphene layer are investigated by using periodic density functional theory. The equilibrium geometries of graphene-PW12 (G-PW12) are examined based on six different configurations. The adsorption energy and charge transfer between PW12 and graphene are calculated and analyzed. We found that the interaction between PW12 and graphene are noncovalent. The formation of G-PW12 complex is theoretically predicted to be feasible from an energetic perspective with electron transfer from the PW12 to graphene.