DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jeong, JW | ko |
dc.contributor.author | Lee, IH | ko |
dc.contributor.author | Oh, JH | ko |
dc.contributor.author | Chang, Kee-Joo | ko |
dc.date.accessioned | 2013-03-03T01:25:07Z | - |
dc.date.available | 2013-03-03T01:25:07Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1998-07 | - |
dc.identifier.citation | JOURNAL OF PHYSICS-CONDENSED MATTER, v.10, no.26, pp.5851 - 5860 | - |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.uri | http://hdl.handle.net/10203/76474 | - |
dc.description.abstract | We investigate the atomic structure of Si-n (n = 9-14) clusters using the first-principles pseudopotential method within the local-density-functional approximation (LDA). The equilibrium geometries of small clusters with n less than or equal to 12 tend to be capped prismatic structures. For n = 13, we find a surface-like metallic compact structure which is derived from a capped icosahedron and competes with a stable trigonal prism, while this structure is the most stable for n = 14. These results are compatible with the observed stability of Si-13 and Si-14, as compared to Si-n clusters with nearby Values of n, against chemical reactions with simple molecules. The effect of electron-electron correlations on the energetics of isomers with n = 13 is examined through variational quantum Monte Carlo calculations, and the LDA energy ordering remains unchanged, consistently with previous diffusion quantum Monte Carlo calculations. | - |
dc.language | English | - |
dc.publisher | IOP PUBLISHING LTD | - |
dc.subject | SMALL SILICON CLUSTERS | - |
dc.subject | ABINITIO MOLECULAR-DYNAMICS | - |
dc.subject | SEMICONDUCTOR CLUSTERS | - |
dc.subject | METAL-CLUSTERS | - |
dc.subject | CHEMISTRY | - |
dc.subject | SOLIDS | - |
dc.subject | PSEUDOPOTENTIALS | - |
dc.subject | MICROCLUSTERS | - |
dc.subject | SIMULATIONS | - |
dc.subject | ENERGY | - |
dc.title | First-principles study of the equilibrium structures of Si-n clusters | - |
dc.type | Article | - |
dc.identifier.wosid | 000074780600013 | - |
dc.identifier.scopusid | 2-s2.0-0011975605 | - |
dc.type.rims | ART | - |
dc.citation.volume | 10 | - |
dc.citation.issue | 26 | - |
dc.citation.beginningpage | 5851 | - |
dc.citation.endingpage | 5860 | - |
dc.citation.publicationname | JOURNAL OF PHYSICS-CONDENSED MATTER | - |
dc.contributor.localauthor | Chang, Kee-Joo | - |
dc.contributor.nonIdAuthor | Jeong, JW | - |
dc.contributor.nonIdAuthor | Lee, IH | - |
dc.contributor.nonIdAuthor | Oh, JH | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | SMALL SILICON CLUSTERS | - |
dc.subject.keywordPlus | ABINITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | SEMICONDUCTOR CLUSTERS | - |
dc.subject.keywordPlus | METAL-CLUSTERS | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | SOLIDS | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | MICROCLUSTERS | - |
dc.subject.keywordPlus | SIMULATIONS | - |
dc.subject.keywordPlus | ENERGY | - |
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