Structure, stability and bonding in the 1Au10 clusters
Date
2012-04-19Author(s)
David Caro, Jorge León
Guerra Tamayo, Doris
Restrepo Cossio, Albeiro Alonso
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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
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Chemical Physics Lettersdoi:10.1016/j.cplett.2012.04.030
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