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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23880
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|a eng
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|a Wang, Yi
|e verfasserin
|4 aut
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|a Bonding charge density from atomic perturbations
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|c 2015
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|a Text
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|a Date Completed 18.06.2015
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|a Date Revised 23.04.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a DFT
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|a MgO
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|a SrTiO3
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|a bonding charge density
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|a ethylene
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|a graphene
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|a Wang, William Yi
|e verfasserin
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| 700 |
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|a Chen, Long-Qing
|e verfasserin
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|a Liu, Zi-Kui
|e verfasserin
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 13 vom: 15. Mai, Seite 1008-14
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|x 1096-987X
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|g volume:36
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|g pages:1008-14
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|u http://dx.doi.org/10.1002/jcc.23880
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