DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kang, J | ko |
dc.contributor.author | Wei, SH | ko |
dc.contributor.author | Kim, Yong-Hyun | ko |
dc.date.accessioned | 2013-03-11T00:51:49Z | - |
dc.date.available | 2013-03-11T00:51:49Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-12 | - |
dc.identifier.citation | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.132, no.51, pp.18287 - 18291 | - |
dc.identifier.issn | 0002-7863 | - |
dc.identifier.uri | http://hdl.handle.net/10203/97846 | - |
dc.description.abstract | Microscopic understanding of thermal behaviors of metal nanoparticles is important for nanoscale catalysis and thermal energy storage applications. However, it is a challenge to obtain a structural interpretation at the atomic level from measured thermodynamic quantities such as heat capacity. Using first-principles molecular dynamics simulations, we reproduce the size-sensitive heat capacities of Al-N clusters with N around 55, which exhibit several distinctive shapes associated with diverse melting behaviors of the clusters. We reveal a clear correlation of the diverse melting behaviors with cluster core symmetries. For the Al-N clusters with N = 51-58 and 64, we identify several competing structures with widely different degree of symmetry. The conceptual link between the degree of symmetry (e.g., T-d, D-2d, and C-s) and solidity of atomic clusters is quantitatively demonstrated through the analysis of the configuration entropy. The size-dependent, diverse melting behaviors of Al clusters originate from the reduced symmetry (T-d -> D-2d -> C-s) with increasing the cluster size. In particular, the sudden drop of the melting temperature and appearance of the dip at N = 56 are due to the T-d-to-D-2d symmetry change, triggered by the surface saturation of the tetrahedral Al-55 with the T-d symmetry. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | GLOBAL OPTIMIZATION | - |
dc.subject | ATOMIC CLUSTERS | - |
dc.subject | FINITE SYSTEMS | - |
dc.subject | METAL-CLUSTERS | - |
dc.subject | ARGON CLUSTERS | - |
dc.subject | COEXISTENCE | - |
dc.subject | NANOPARTICLES | - |
dc.subject | REACTIVITY | - |
dc.title | Origin of the Diverse Melting Behaviors of Intermediate-Size Nanoclusters: Theoretical Study of Al(N) (N=51-58, 64) | - |
dc.type | Article | - |
dc.identifier.wosid | 000285818700048 | - |
dc.identifier.scopusid | 2-s2.0-78650608305 | - |
dc.type.rims | ART | - |
dc.citation.volume | 132 | - |
dc.citation.issue | 51 | - |
dc.citation.beginningpage | 18287 | - |
dc.citation.endingpage | 18291 | - |
dc.citation.publicationname | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - |
dc.identifier.doi | 10.1021/ja107683m | - |
dc.contributor.localauthor | Kim, Yong-Hyun | - |
dc.contributor.nonIdAuthor | Kang, J | - |
dc.contributor.nonIdAuthor | Wei, SH | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | GLOBAL OPTIMIZATION | - |
dc.subject.keywordPlus | ATOMIC CLUSTERS | - |
dc.subject.keywordPlus | FINITE SYSTEMS | - |
dc.subject.keywordPlus | METAL-CLUSTERS | - |
dc.subject.keywordPlus | ARGON CLUSTERS | - |
dc.subject.keywordPlus | COEXISTENCE | - |
dc.subject.keywordPlus | NANOPARTICLES | - |
dc.subject.keywordPlus | REACTIVITY | - |
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