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...
- 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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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 |
dc.type.coarversion.fl_str_mv |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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 |
bitstream.url.fl_str_mv |
https://repository.eafit.edu.co/bitstreams/0f1e06dc-665b-4890-bb54-451f8b82edb3/download https://repository.eafit.edu.co/bitstreams/45f1b003-e993-4bce-a62a-c1a18c211671/download |
bitstream.checksum.fl_str_mv |
76025f86b095439b7ac65b367055d40c 2535d2891a34cc79c7549d7719de79ca |
bitstream.checksumAlgorithm.fl_str_mv |
MD5 MD5 |
repository.name.fl_str_mv |
Repositorio Institucional Universidad EAFIT |
repository.mail.fl_str_mv |
repositorio@eafit.edu.co |
_version_ |
1814110182761824256 |