Structure, stability and bonding in the 1Au10 clusters
| dc.citation.journalTitle | Chemical Physics Letters | |
| dc.contributor.author | David Caro, Jorge León | |
| dc.contributor.author | Guerra Tamayo, Doris | |
| dc.contributor.author | Restrepo Cossio, Albeiro Alonso | |
| dc.contributor.department | Universidad EAFIT. Departamento de Ciencias Básicas | |
| dc.contributor.eafitauthor | Jorge León David Caro (jdavidca@eafit.edu.co) | spa |
| dc.contributor.researchgroup | Electromagnetismo Aplicado (Gema) | spa |
| dc.date.accessioned | 2014-12-12T14:24:21Z | |
| dc.date.available | 2014-12-12T14:24:21Z | |
| dc.date.issued | 2012-04-19 | |
| dc.description.abstract | 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 | eng |
| dc.identifier.issn | 0009-2614 | spa |
| dc.identifier.uri | http://hdl.handle.net/10784/4569 | |
| dc.language.iso | eng | eng |
| dc.publisher | Elsevier | spa |
| dc.relation.ispartof | Chemical Physics Letters | spa |
| dc.relation.uri | doi:10.1016/j.cplett.2012.04.030 | |
| dc.rights | Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php | spa |
| dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | spa |
| dc.rights.local | Acceso restringido | spa |
| dc.subject.keyword | Computer simulation | eng |
| dc.subject.keyword | Stochastic processes | eng |
| dc.subject.keyword | Cluster analysis | eng |
| dc.subject.keyword | Nuclear isomers | eng |
| dc.subject.keyword | Forms (mathematics) | eng |
| dc.subject.keyword | Critical point theory (mathematical analysis) | eng |
| dc.subject.keyword | Energías relativas | spa |
| dc.subject.lemb | SIMULACIÓN POR COMPUTADORES | spa |
| dc.subject.lemb | PROCESOS ESTOCÁSTICOS | spa |
| dc.subject.lemb | ANÁLISIS CLUSTER | spa |
| dc.subject.lemb | ISÓMEROS NUCLEARES | spa |
| dc.subject.lemb | FORMAS (MATEMÁTICAS) | spa |
| dc.subject.lemb | TEORÍA DEL PUNTO CRÍTICO (ANÁLISIS MATEMÁTICO) | spa |
| dc.title | Structure, stability and bonding in the 1Au10 clusters | eng |
| dc.type | article | eng |
| dc.type | info:eu-repo/semantics/article | eng |
| dc.type | info:eu-repo/semantics/publishedVersion | eng |
| dc.type | publishedVersion | eng |
| dc.type.local | Artículo | spa |