Bonding charge density from atomic perturbations

Journal Article · Mon Mar 16 00:00:00 UTC 2015 · Journal of Computational Chemistry

DOI: https://doi.org/10.1002/jcc.23880 · OSTI ID:1401129

Wang, Yi ^[1]; Wang, William Yi ^[1]; Chen, Long‐Qing ^[1]; Liu, Zi‐Kui ^[1]

---

1. Department of Materials Science and Engineering The Pennsylvania State University University Park Pennsylvania 16802‐5006

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.

• Sponsoring Organization: USDOE
• Grant/Contract Number: FC26-98FT40343
• OSTI ID: 1401129
• Journal Information: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Journal Issue: 13 Vol. 36; ISSN 0192-8651
• Publisher: Wiley Blackwell (John Wiley & Sons)Copyright Statement
• Country of Publication: United States
• Language: English