MD study of energetics, melting and isomerization of aluminum microclusters
Autor(a) principal: | |
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Data de Publicação: | 2006 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Physics |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500025 |
Resumo: | 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. |
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Brazilian Journal of Physics |
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MD study of energetics, melting and isomerization of aluminum microclustersAluminumClusterMolecular dynamicsVoter 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.Sociedade Brasileira de Física2006-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500025Brazilian Journal of Physics v.36 n.3a 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332006000500025info:eu-repo/semantics/openAccessBöyükata,MustafaGüvenç,Ziya B.eng2006-10-16T00:00:00Zoai:scielo:S0103-97332006000500025Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2006-10-16T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
MD study of energetics, melting and isomerization of aluminum microclusters |
title |
MD study of energetics, melting and isomerization of aluminum microclusters |
spellingShingle |
MD study of energetics, melting and isomerization of aluminum microclusters Böyükata,Mustafa Aluminum Cluster Molecular dynamics |
title_short |
MD study of energetics, melting and isomerization of aluminum microclusters |
title_full |
MD study of energetics, melting and isomerization of aluminum microclusters |
title_fullStr |
MD study of energetics, melting and isomerization of aluminum microclusters |
title_full_unstemmed |
MD study of energetics, melting and isomerization of aluminum microclusters |
title_sort |
MD study of energetics, melting and isomerization of aluminum microclusters |
author |
Böyükata,Mustafa |
author_facet |
Böyükata,Mustafa Güvenç,Ziya B. |
author_role |
author |
author2 |
Güvenç,Ziya B. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Böyükata,Mustafa Güvenç,Ziya B. |
dc.subject.por.fl_str_mv |
Aluminum Cluster Molecular dynamics |
topic |
Aluminum Cluster Molecular dynamics |
description |
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. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-09-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500025 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500025 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332006000500025 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.36 n.3a 2006 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734863058993152 |