Abstract

GUZMAN, Javier D.; ENSUNCHO, Adolfo E.  and  LOPEZ, Jesús M.. Chemical reactivity of gold clusters and gold-silver clusters by conceptual DFT. Rev. Soc. Quím. Perú [online]. 2015, vol.81, n.2, pp.95-108. ISSN 1810-634X.

In the present work was studied theoretically the chemical reactivity of gold clusters (Au_n; n = 4, 5 y 6) and gold-silver clusters (Au_nAg; n = 4, 5 y 6) at B3LYP/LANL2DZ level of theory using global and local reactivity descriptors in order to analyze reactive behavior of these metallic systems. It was found that the size and doped with silver atom, influence the reactivity of the clusters studied. Also was found that the position of the silver atom in the cluster affects reactivity, being high when this is in the edges of the cluster and low when it occupies a central position.

Keywords : Gold clusters; DFT calculations; global and local reactivity descriptors.

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