MD Study of Energetics, Melting and Isomerization of Aluminum Microclusters
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2006
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| _version_ | 1876490702685208576 |
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| author | Mustafa Böyükata |
| author_facet | Mustafa Böyükata |
| contents | MD Study of Energetics, Melting and Isomerization of Aluminum Microclusters Mustafa Böyükata Ziya B. Güvenç Física, Astronomía y Matemáticas Cluster Aluminum Molecular dynamics Voter and Chen version of an Embedded Atom Model has been applied to study the locally stable structures, energies, melting, isomerization and growth patterns of small aluminum clusters, Al n, in the size range of n = 2 - 13. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. A large number (10000) of independent initial configurations generated at high temperatures has been used to obtain the stable isomers, and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been determined and melting, and isomerization dynamics are investigated. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46413654025 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.3A Vol.36 |
| format | Artículo científico |
| id | redalyc_46413654025 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | MD Study of Energetics, Melting and Isomerization of Aluminum Microclusters Mustafa Böyükata Física, Astronomía y Matemáticas Cluster Aluminum Molecular dynamics MD Study of Energetics, Melting and Isomerization of Aluminum Microclusters Mustafa Böyükata Ziya B. Güvenç Física, Astronomía y Matemáticas Cluster Aluminum Molecular dynamics Voter and Chen version of an Embedded Atom Model has been applied to study the locally stable structures, energies, melting, isomerization and growth patterns of small aluminum clusters, Al n, in the size range of n = 2 - 13. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. A large number (10000) of independent initial configurations generated at high temperatures has been used to obtain the stable isomers, and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been determined and melting, and isomerization dynamics are investigated. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46413654025 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.3A Vol.36 |
| title | MD Study of Energetics, Melting and Isomerization of Aluminum Microclusters |
| topic | Física, Astronomía y Matemáticas Cluster Aluminum Molecular dynamics |
| url | https://www.redalyc.org/articulo.oa?id=46413654025 |