Structure, stability and bonding in the 1Au 10 clusters

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dc.citation.journalTitleChemical Physics Letters
dc.contributor.authorDavid, Jorge
dc.contributor.authorGuerra, Doris
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:59Z
dc.date.available2021-03-23T21:38:59Z
dc.date.issued2012-06-29
dc.description.abstractA stochastic exploration of the quantum conformational space for the 1Au 10 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 D2 d 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. © 2012 Elsevier B.V. All rights reserved.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1351
dc.identifier.doi10.1016/j.cplett.2012.04.030
dc.identifier.issn00092614spa
dc.identifier.issn18734448spa
dc.identifier.otherWOS;000305802600014
dc.identifier.otherSCOPUS;2-s2.0-84862681383
dc.identifier.urihttp://hdl.handle.net/10784/27117
dc.language.isoengeng
dc.publisherELSEVIER SCIENCE BV
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84862681383&doi=10.1016%2fj.cplett.2012.04.030&partnerID=40&md5=e626bf962073b19f68d81f6fdd5659b4
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0009-2614
dc.sourceChemical Physics Letters
dc.subject.keyword3D Structureeng
dc.subject.keywordClosed shell interactionseng
dc.subject.keywordCluster stabilityeng
dc.subject.keywordCondensed Fukui functionseng
dc.subject.keywordConformational spaceeng
dc.subject.keywordCovalencieseng
dc.subject.keywordDelocalized electroneng
dc.subject.keywordElectron populationeng
dc.subject.keywordGlobal minimaeng
dc.subject.keywordLocalization indexeng
dc.subject.keywordStable Configurationeng
dc.subject.keywordTopological analysiseng
dc.subject.keywordTopological complexityeng
dc.subject.keywordCarrier concentrationeng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordTopologyeng
dc.subject.keywordElectron density measurementeng
dc.titleStructure, stability and bonding in the 1Au 10 clusterseng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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