期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 36, 期 13, 页码 1008-1014出版社
WILEY
DOI: 10.1002/jcc.23880
关键词
bonding charge density; DFT; ethylene; graphene; MgO; SrTiO3
资金
- U.S. Department of Energy [DE-FC26-98FT40343]
- DOE Basic Sciences [DOE DE-FG02-07ER46417]
- National Science Foundation [OCI-0821527]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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. (c) 2015 Wiley Periodicals, Inc.
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