Structure, stability and bonding in the 1Au10 clusters

A stochastic exploration of the quantum conformational space for the 1Au10 system using a modified Metropolis acceptance test afforded 15 stable configurations in the MP2/SDDALL potential energy surface -- The global minimum is predicted to be a 3D structure with D2d symmetry -- Topological analyses...

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Autores:
David Caro, Jorge León
Guerra Tamayo, Doris
Restrepo Cossio, Albeiro Alonso
Tipo de recurso:
Fecha de publicación:
2012
Institución:
Universidad EAFIT
Repositorio:
Repositorio EAFIT
Idioma:
eng
OAI Identifier:
oai:repository.eafit.edu.co:10784/4569
Acceso en línea:
http://hdl.handle.net/10784/4569
Palabra clave:
SIMULACIÓN POR COMPUTADORES
PROCESOS ESTOCÁSTICOS
ANÁLISIS CLUSTER
ISÓMEROS NUCLEARES
FORMAS (MATEMÁTICAS)
TEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO)
Computer simulation
Stochastic processes
Cluster analysis
Nuclear isomers
Forms (mathematics)
Critical point theory (mathematical analysis)
Energías relativas
Rights
License
Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
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spelling 2014-12-12T14:24:21Z2012-04-192014-12-12T14:24:21Z0009-2614http://hdl.handle.net/10784/4569A stochastic exploration of the quantum conformational space for the 1Au10 system using a modified Metropolis acceptance test afforded 15 stable configurations in the MP2/SDDALL potential energy surface -- The global minimum is predicted to be a 3D structure with D2d symmetry -- Topological analyses of the electron densities suggest that bonding appears to be of intermediate character, with substantial contributions from both covalent and closed shell interactions and that there is a direct correlation between the topological complexity of the electron density and cluster stability -- Evidence regarding the nature of the interactions is gathered from many sources, including the total number of delocalized electrons (nde), a novel covalency index -- Localization indices and condensed Fukui functions predict higher electron populations on peripheral, lowly coordinated atomsengElsevierChemical Physics Lettersdoi:10.1016/j.cplett.2012.04.030Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.phpAcceso restringidohttp://purl.org/coar/access_right/c_16ecStructure, stability and bonding in the 1Au10 clustersarticleinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpublishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1SIMULACIÓN POR COMPUTADORESPROCESOS ESTOCÁSTICOSANÁLISIS CLUSTERISÓMEROS NUCLEARESFORMAS (MATEMÁTICAS)TEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO)Computer simulationStochastic processesCluster analysisNuclear isomersForms (mathematics)Critical point theory (mathematical analysis)Energías relativasUniversidad EAFIT. Departamento de Ciencias BásicasJorge León David Caro (jdavidca@eafit.edu.co)David Caro, Jorge LeónGuerra Tamayo, DorisRestrepo Cossio, Albeiro AlonsoElectromagnetismo Aplicado (Gema)Chemical Physics LettersLICENSElicense.txtlicense.txttext/plain; charset=utf-82556https://repository.eafit.edu.co/bitstreams/0f1e06dc-665b-4890-bb54-451f8b82edb3/download76025f86b095439b7ac65b367055d40cMD51ORIGINALStructure_stability_and_bonding_in_the_AU10_clusters.pdfStructure_stability_and_bonding_in_the_AU10_clusters.pdfapplication/pdf784733https://repository.eafit.edu.co/bitstreams/45f1b003-e993-4bce-a62a-c1a18c211671/download2535d2891a34cc79c7549d7719de79caMD5210784/4569oai:repository.eafit.edu.co:10784/45692021-09-24 16:43:27.321restrictedhttps://repository.eafit.edu.coRepositorio Institucional Universidad EAFITrepositorio@eafit.edu.co
dc.title.eng.fl_str_mv Structure, stability and bonding in the 1Au10 clusters
title Structure, stability and bonding in the 1Au10 clusters
spellingShingle Structure, stability and bonding in the 1Au10 clusters
SIMULACIÓN POR COMPUTADORES
PROCESOS ESTOCÁSTICOS
ANÁLISIS CLUSTER
ISÓMEROS NUCLEARES
FORMAS (MATEMÁTICAS)
TEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO)
Computer simulation
Stochastic processes
Cluster analysis
Nuclear isomers
Forms (mathematics)
Critical point theory (mathematical analysis)
Energías relativas
title_short Structure, stability and bonding in the 1Au10 clusters
title_full Structure, stability and bonding in the 1Au10 clusters
title_fullStr Structure, stability and bonding in the 1Au10 clusters
title_full_unstemmed Structure, stability and bonding in the 1Au10 clusters
title_sort Structure, stability and bonding in the 1Au10 clusters
dc.creator.fl_str_mv David Caro, Jorge León
Guerra Tamayo, Doris
Restrepo Cossio, Albeiro Alonso
dc.contributor.department.none.fl_str_mv Universidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.eafitauthor.spa.fl_str_mv Jorge León David Caro (jdavidca@eafit.edu.co)
dc.contributor.author.none.fl_str_mv David Caro, Jorge León
Guerra Tamayo, Doris
Restrepo Cossio, Albeiro Alonso
dc.contributor.researchgroup.spa.fl_str_mv Electromagnetismo Aplicado (Gema)
dc.subject.lemb.spa.fl_str_mv SIMULACIÓN POR COMPUTADORES
PROCESOS ESTOCÁSTICOS
ANÁLISIS CLUSTER
ISÓMEROS NUCLEARES
FORMAS (MATEMÁTICAS)
TEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO)
topic SIMULACIÓN POR COMPUTADORES
PROCESOS ESTOCÁSTICOS
ANÁLISIS CLUSTER
ISÓMEROS NUCLEARES
FORMAS (MATEMÁTICAS)
TEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO)
Computer simulation
Stochastic processes
Cluster analysis
Nuclear isomers
Forms (mathematics)
Critical point theory (mathematical analysis)
Energías relativas
dc.subject.keyword.eng.fl_str_mv Computer simulation
Stochastic processes
Cluster analysis
Nuclear isomers
Forms (mathematics)
Critical point theory (mathematical analysis)
dc.subject.keyword.spa.fl_str_mv Energías relativas
description A stochastic exploration of the quantum conformational space for the 1Au10 system using a modified Metropolis acceptance test afforded 15 stable configurations in the MP2/SDDALL potential energy surface -- The global minimum is predicted to be a 3D structure with D2d symmetry -- Topological analyses of the electron densities suggest that bonding appears to be of intermediate character, with substantial contributions from both covalent and closed shell interactions and that there is a direct correlation between the topological complexity of the electron density and cluster stability -- Evidence regarding the nature of the interactions is gathered from many sources, including the total number of delocalized electrons (nde), a novel covalency index -- Localization indices and condensed Fukui functions predict higher electron populations on peripheral, lowly coordinated atoms
publishDate 2012
dc.date.issued.none.fl_str_mv 2012-04-19
dc.date.available.none.fl_str_mv 2014-12-12T14:24:21Z
dc.date.accessioned.none.fl_str_mv 2014-12-12T14:24:21Z
dc.type.eng.fl_str_mv article
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
publishedVersion
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dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.local.spa.fl_str_mv Artículo
status_str publishedVersion
dc.identifier.issn.spa.fl_str_mv 0009-2614
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/10784/4569
identifier_str_mv 0009-2614
url http://hdl.handle.net/10784/4569
dc.language.iso.eng.fl_str_mv eng
language eng
dc.relation.ispartof.spa.fl_str_mv Chemical Physics Letters
dc.relation.uri.none.fl_str_mv doi:10.1016/j.cplett.2012.04.030
dc.rights.spa.fl_str_mv Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
dc.rights.local.spa.fl_str_mv Acceso restringido
rights_invalid_str_mv Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
Acceso restringido
http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv Elsevier
institution Universidad EAFIT
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repository.name.fl_str_mv Repositorio Institucional Universidad EAFIT
repository.mail.fl_str_mv repositorio@eafit.edu.co
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