Bonding charge density from atomic perturbations
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 13 vom: 15. Mai, Seite 1008-14 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT MgO SrTiO3 bonding charge density ethylene graphene |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. 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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| Beschreibung: | Date Completed 18.06.2015 Date Revised 23.04.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23880 |