Paper Title:
CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study
  Abstract

Density functional theory (DFT) calculations are performed to investigate CO bonded on the AunS (n=1~6) bimetallic clusters. It is found that the adsorption energies of CO on the AunS(n=1~6) clusters are greater than those on the pure Au clusters of corresponding sizes. This means that doped S atom can enhance CO adsorption on the Au clusters. Furthermore, through the Mulliken population analysis, we can see that charges transfer from the Au clusters to S atom, while charges donate to the Au clusters from the CO in CO/AunS sytem.

  Info
Periodical
Advanced Materials Research (Volumes 341-342)
Edited by
Liu Guiping
Pages
42-47
DOI
10.4028/www.scientific.net/AMR.341-342.42
Citation
S. L. Chi, M. Chen, S. L. Peng, "CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study", Advanced Materials Research, Vols. 341-342, pp. 42-47, 2012
Online since
September 2011
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$32.00
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