Preferential Sites for Adsorption of CO on Au6 Clusters Using Density Functional Theory Based Reactivity Descriptors

Author:

Deka Ajanta1

Affiliation:

1. Department of Physics, Girijananda Chowdhury Institute of Management and Technology, Hatkhowapara, Azara, Guwahati 781017, Assam, India

Abstract

Nanoarchitectonics of neutral Au6 cluster upon addition and removal of one electron have been studied using density functional based reactivity descriptors. We studied the response of various sites of cationic, neutral and anionic Au6 clusters towards impending electrophilic and nucleophilic attacks using DFT based local reactivity descriptors, viz, Fukui function for nucleophilic attack f+. Fukui function for electrophilic attack f, relative nucleophilicity f+/f and relative electrophilicity f+/f. Based on these parameters different types of unique atoms have been identified for each cluster. Reactivity predictions for the unique atoms of the minimum energy planar triangular Au6 structure have been verified by using CO as a probe molecule. It has been found adsorption of CO molecules on gold cluster brings about structural changes in the cluster and that the CO molecule prefers the apex site for adsorption onto the triangular Au6 cluster as compared to the mid site.

Publisher

American Scientific Publishers

Subject

Condensed Matter Physics,General Materials Science,Biomedical Engineering,General Chemistry,Bioengineering

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