Theoretical investigations on geometrical and electronic structures of silver clusters
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 1 vom: 05. Jan., Seite 206-211 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article density functional theory long-range correction orbital energies silver clusters |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. Geometrical structures and ground and excited states of silver clusters are theoretically investigated using long-range corrected (LC) density functional theory (DFT) calculations. The discrepancy between HOMO-LUMO gaps and the vertical ionization potential minus vertical electron affinity values, which should be the same values, is explored to reveal the significance of long-range exchange effects on the electronic states of metal clusters. The difference between HOMO-LUMO gaps and HOMO-LUMO excitation energies, which is called "exciton binding energy," is also tested. As a result, it is found that the long-range exchange effects are requisite in DFT calculations to quantitatively investigate the ground and excited states of metal clusters. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 15.05.2020 published: Print-Electronic CommentIn: J Comput Chem. 2019 Aug 15;40(22):1990-1993. - PMID 31063638 Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25577 |