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 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

• Autores: David Caro, Jorge León; Guerra Tamayo, Doris; Restrepo Cossio, Albeiro Alonso
• 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
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