title: Bonding charge density from atomic perturbations.
abstract: Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first-principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level.
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802-5006.
authors.forename: Yi
authors.initials: Y
authors.lastname: Wang
authors.forename: William Yi
authors.initials: WY
authors.lastname: Wang
authors.forename: Long-Qing
authors.initials: LQ
authors.lastname: Chen
authors.forename: Zi-Kui
authors.initials: ZK
authors.lastname: Liu
keywords: DFT; MgO; SrTiO3; bonding charge density; ethylene; graphene