Theoretical investigation of structural and electronic propertyies of [PW12O40]3− on graphene layer

Abstract

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.