CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study
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.
S. L. Chi et al., "CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study", Advanced Materials Research, Vols. 341-342, pp. 42-47, 2012