Structure, stability and bonding in the 1Au10 clusters

dc.citation.journalTitleChemical Physics Letters
dc.contributor.authorDavid Caro, Jorge León
dc.contributor.authorGuerra Tamayo, Doris
dc.contributor.authorRestrepo Cossio, Albeiro Alonso
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.eafitauthorJorge León David Caro (jdavidca@eafit.edu.co)spa
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2014-12-12T14:24:21Z
dc.date.available2014-12-12T14:24:21Z
dc.date.issued2012-04-19
dc.description.abstractA 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 atomseng
dc.identifier.issn0009-2614spa
dc.identifier.urihttp://hdl.handle.net/10784/4569
dc.language.isoengeng
dc.publisherElsevierspa
dc.relation.ispartofChemical Physics Lettersspa
dc.relation.uridoi:10.1016/j.cplett.2012.04.030
dc.rightsVer condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.phpspa
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccessspa
dc.rights.localAcceso restringidospa
dc.subject.keywordComputer simulationeng
dc.subject.keywordStochastic processeseng
dc.subject.keywordCluster analysiseng
dc.subject.keywordNuclear isomerseng
dc.subject.keywordForms (mathematics)eng
dc.subject.keywordCritical point theory (mathematical analysis)eng
dc.subject.keywordEnergías relativasspa
dc.subject.lembSIMULACIÓN POR COMPUTADORESspa
dc.subject.lembPROCESOS ESTOCÁSTICOSspa
dc.subject.lembANÁLISIS CLUSTERspa
dc.subject.lembISÓMEROS NUCLEARESspa
dc.subject.lembFORMAS (MATEMÁTICAS)spa
dc.subject.lembTEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO)spa
dc.titleStructure, stability and bonding in the 1Au10 clusterseng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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