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 SrTiO 3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level. © 2015 Wiley Periodicals, Inc.