title: Theoretical investigation of structural and electronic propertyies of [PW12O40]3- on graphene layer.
abstract: The structural and electronic properties of [PW(12)O(40)](3-) (PW(12)) anion deposited on a graphene layer are investigated by using periodic density functional theory. The equilibrium geometries of graphene-PW(12) (G-PW(12)) are examined based on six different configurations. The adsorption energy and charge transfer between PW(12) and graphene are calculated and analyzed. We found that the interaction between PW(12) and graphene are noncovalent. The formation of G-PW(12) complex is theoretically predicted to be feasible from an energetic perspective with electron transfer from the PW(12) to graphene.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, PR China.
authors.forename: Shizheng
authors.initials: S
authors.lastname: Wen
authors.forename: Wei
authors.initials: W
authors.lastname: Guan
authors.forename: Jianping
authors.initials: J
authors.lastname: Wang
authors.forename: Zhongling
authors.initials: Z
authors.lastname: Lang
authors.forename: Likai
authors.initials: L
authors.lastname: Yan
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su