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Structure, stability and bonding in the 1Au 10 clusters
(ELSEVIER SCIENCE BV, 2012-06-29) David, Jorge; Guerra, Doris; Restrepo, Albeiro; Universidad EAFIT. Departamento de Ciencias Básicas; Electromagnetismo Aplicado (Gema)
A 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.