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  •   Repositorio Institucional Universidad EAFIT
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Structure, stability and bonding in the 1Au10 clusters

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Structure_stability_and_bonding_in_the_AU10_clusters.pdf (766.3Kb)
Date
2012-04-19
Author(s)
David Caro, Jorge León
Guerra Tamayo, Doris
Restrepo Cossio, Albeiro Alonso
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Abstract
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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URI
http://hdl.handle.net/10784/4569
Source / Editor URL
Chemical Physics Letters
doi:10.1016/j.cplett.2012.04.030
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