Bonding charge density from atomic perturbations

Yi Wang, William Yi Wang, Long Qing Chen, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1008-1014
Number of pages7
JournalJournal of Computational Chemistry
Volume36
Issue number13
DOIs
StatePublished - May 15 2015

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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