CO Adsorption on the AunS(n=1~6) clusters: The First-Principles Study

摘要：

Density functional theory (DFT) calculations are performed to investigate CO bonded on the AunS (n=l~6) bimetallic clusters.It is found that the adsorption energies of CO on the AunS(n=l~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.

关键词： density functional theory AunS clusters CO adsorption charge transfer

作者: Shui-Lian Chi Ming Chen Song-Lin Peng

作者单位: Department of Physics,South China University of Technology,Guangzhou 510640,P.R.China

会议类型: 国际会议

会议名称: 2011 2nd International Conference on Material and Manufacturing Technology(2011第二届材料与制造技术国际会议 ICMMT2011)

会议地点: 厦门

会议语种:英文

页码: 42-47

在线出版日期: 2011-07-08（万方平台首次上网日期，不代表论文的发表时间）