DC Field | Value | Language |
---|---|---|
dc.contributor.author | LEE, IH | ko |
dc.contributor.author | Chang, Kee-Joo | ko |
dc.contributor.author | LEE, YH | ko |
dc.date.accessioned | 2013-02-27T04:59:22Z | - |
dc.date.available | 2013-02-27T04:59:22Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1994-01 | - |
dc.identifier.citation | JOURNAL OF PHYSICS-CONDENSED MATTER, v.6, no.3, pp.741 - 750 | - |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.uri | http://hdl.handle.net/10203/66567 | - |
dc.description.abstract | We present the results of tight-binding molecular dynamics calculations for studying the equilibrium structures and the bonding properties of Si-n clusters for n up to 18. To prevent unphysically large charge transfer between different atoms in clusters, we employ the atomic charge neutrality constraint that each atom has approximately four valence electrons. With a limited number of parameters in the tight-binding scheme, the structures of minimum energy are well reproduced, as compared with results from previous ab initio quantum mechanical calculations. We find the abundant cluster sizes n = 4, 7 and 10, which are in good agreement with other theoretical and experimental results. For n greater than or equal to 7, surface-like compact structures with a pentagon or a hexagon base are found to be energetically favourable, resulting in the metallic nature of the cluster bonding, while a core-based structure appears first for Si-15. | - |
dc.language | English | - |
dc.publisher | IOP PUBLISHING LTD | - |
dc.subject | INTERATOMIC FORCE-FIELDS | - |
dc.subject | SMALL SILICON CLUSTERS | - |
dc.subject | SEMICONDUCTOR CLUSTERS | - |
dc.subject | PHOTOFRAGMENTATION | - |
dc.subject | MICROCLUSTERS | - |
dc.subject | REACTIVITY | - |
dc.subject | STABILITY | - |
dc.subject | SURFACE | - |
dc.title | A TIGHT-BINDING MOLECULAR-DYNAMICS STUDY OF THE EQUILIBRIUM STRUCTURES OF SMALL SI CLUSTERS | - |
dc.type | Article | - |
dc.identifier.wosid | A1994MT64600014 | - |
dc.identifier.scopusid | 2-s2.0-0028196241 | - |
dc.type.rims | ART | - |
dc.citation.volume | 6 | - |
dc.citation.issue | 3 | - |
dc.citation.beginningpage | 741 | - |
dc.citation.endingpage | 750 | - |
dc.citation.publicationname | JOURNAL OF PHYSICS-CONDENSED MATTER | - |
dc.contributor.localauthor | Chang, Kee-Joo | - |
dc.contributor.nonIdAuthor | LEE, IH | - |
dc.contributor.nonIdAuthor | LEE, YH | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | INTERATOMIC FORCE-FIELDS | - |
dc.subject.keywordPlus | SMALL SILICON CLUSTERS | - |
dc.subject.keywordPlus | SEMICONDUCTOR CLUSTERS | - |
dc.subject.keywordPlus | PHOTOFRAGMENTATION | - |
dc.subject.keywordPlus | MICROCLUSTERS | - |
dc.subject.keywordPlus | REACTIVITY | - |
dc.subject.keywordPlus | STABILITY | - |
dc.subject.keywordPlus | SURFACE | - |
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