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Copper clusters: electronic effect dominates over geometric effect
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UNSPECIFIED. (2004) Copper clusters: electronic effect dominates over geometric effect. EUROPEAN PHYSICAL JOURNAL D, 31 (3). pp. 477-485. ISSN 1434-6060
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Official URL: http://dx.doi.org/10.1140/epjd/e2004-00142-y
Abstract
A minimal parameter tight binding molecular dynamics scheme is used to study Cu (n) clusters with n less than or equal to 24. We present results for relaxed configurations of different symmetries, binding energies, relative stabilities and HOMO-LUMO gap energies for these clusters. Detailed comparison for small clusters n = 3-9 with ab initio and available experimental results shows very good agreement. Even-odd alternation due to electron pairing and magic behaviour for Cu-2, Cu-8, Cu-18 and Cu-20 due to electronic shell closing are found. We found electronic effects, electronic shell closing and electron pairing in the HOMO dominates over the geometrical effect to determine the relative stability of copper clusters. The present results indicate that tight-binding molecular dynamics scheme can be relied on to provide a useful semiempirical scheme in modeling interactions in metallic systems.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics |
| Journal or Publication Title: | EUROPEAN PHYSICAL JOURNAL D |
| Publisher: | SPRINGER |
| ISSN: | 1434-6060 |
| Date: | December 2004 |
| Volume: | 31 |
| Number: | 3 |
| Number of Pages: | 9 |
| Page Range: | pp. 477-485 |
| Identification Number: | 10.1140/epjd/e2004-00142-y |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/7609 |
Data sourced from Thomson Reuters' Web of Knowledge
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