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.
- Authors:
-
- Department of Materials Science and Engineering The Pennsylvania State University University Park Pennsylvania 16802‐5006
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1401129
- Grant/Contract Number:
- DE‐FC26‐98FT40343
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Computational Chemistry
- Additional Journal Information:
- Journal Name: Journal of Computational Chemistry Journal Volume: 36 Journal Issue: 13; Journal ID: ISSN 0192-8651
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Wang, Yi, Wang, William Yi, Chen, Long‐Qing, and Liu, Zi‐Kui. Bonding charge density from atomic perturbations. United States: N. p., 2015.
Web. doi:10.1002/jcc.23880.
Wang, Yi, Wang, William Yi, Chen, Long‐Qing, & Liu, Zi‐Kui. Bonding charge density from atomic perturbations. United States. https://doi.org/10.1002/jcc.23880
Wang, Yi, Wang, William Yi, Chen, Long‐Qing, and Liu, Zi‐Kui. Mon .
"Bonding charge density from atomic perturbations". United States. https://doi.org/10.1002/jcc.23880.
@article{osti_1401129,
title = {Bonding charge density from atomic perturbations},
author = {Wang, Yi and Wang, William Yi and Chen, Long‐Qing and Liu, Zi‐Kui},
abstractNote = {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.},
doi = {10.1002/jcc.23880},
journal = {Journal of Computational Chemistry},
number = 13,
volume = 36,
place = {United States},
year = {Mon Mar 16 00:00:00 EDT 2015},
month = {Mon Mar 16 00:00:00 EDT 2015}
}
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