CHEMICAL REACTIVITY OF GOLD CLUSTERS AND GOLDSILVER CLUSTERS BY CONCEPTUAL DFT

  • Javier D. Guzmán
  • Adolfo E. Ensuncho
  • Jesús M. López
DOI: https://doi.org/10.37761/rsqp.v81i2.12
Keywords: Gold clusters, DFT calculations, global and local reactivity descriptors

Abstract

In the present work was studied theoretically the chemical reactivity of gold clusters (Aun;
n = 4, 5 y 6) and gold-silver clusters (AunAg; 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.

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Author Biographies

Javier D. Guzmán

Faculty of Basic Sciences, Computational Chemistry Group, University of Córdoba, Cra 6 # 76-103, Monteria-Colombia

Adolfo E. Ensuncho

Faculty of Basic Sciences, Computational Chemistry Group, University of Córdoba, Cra 6 # 76-103,
Monteria-Colombia

Jesús M. López

Faculty of Basic Sciences, Computational Chemistry Group, University of Córdoba, Cra 6 # 76-103,
Monteria-Colombia

Published
2015-06-30
Issue
Vol. 81 No. 2 (2015): Magazine of Sociedad Química del Perú
Section
Artículos

Copyright (c) 2015 Sociedad Química del Perú

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

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