Bonding charge density from atomic perturbations. Issue 13 (16th March 2015)

• Record Type: Journal Article
• Authors: Wang, Yi; Wang, William Yi; Chen, Long‐Qing; Liu, Zi‐Kui
• Is Part Of: Journal of computational chemistry. Volume 36:Issue 13(2015)
• Page Start: 1008
• Page End: 1014
• Publication Date: 2015-03-16
• Subjects: bonding charge density -- DFT -- ethylene -- graphene -- MgO -- SrTiO3; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23880
• Languages: English
• ISSNs: 0192-8651

Abstract

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. © 2015 Wiley Periodicals, Inc. Abstract : Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. A first‐principles approach to calculating the charge transfer is presented. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, the amount of electron charge associated with a particular atom or a group of atoms is determined. The topological electron loss versus gain is demonstrated using ethylene, graphene, MgO, and SrTiO3 as examples.