中国物理B ›› 2011, Vol. 20 ›› Issue (3): 36801-036801.doi: 10.1088/1674-1056/20/3/036801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

CO adsorption on small Aun(n=1–7) clusters supported on a reduced rutile TiO2(110) surface: a first-principles study

王云江, 王崇愚, 王山鹰   

  1. Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2010-10-21 修回日期:2010-11-02 出版日期:2011-03-15 发布日期:2011-03-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10604035) and the National Basic Research Program of China (Grant No. 2006CB605102).

CO adsorption on small Aun(n=1–7) clusters supported on a reduced rutile TiO2(110) surface: a first-principles study

Wang Yun-Jiang(王云江), Wang Chong-Yu(王崇愚), and Wang Shan-Ying(王山鹰)   

  1. Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2010-10-21 Revised:2010-11-02 Online:2011-03-15 Published:2011-03-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10604035) and the National Basic Research Program of China (Grant No. 2006CB605102).

摘要: CO adsorption on small Aun(n=1-7) clusters which are supported by a partially reduced rutile TiO2(110) surface has been investigated by the first-principles method. The low coordinated sites of Au clusters are favorable for CO adsorption. CO--Aun--TiO2 system displays surface magnetism. There is a strong interaction between the adsorbed CO molecule and the supported Au clusters.

Abstract: CO adsorption on small Aun(n=1–7) clusters which are supported by a partially reduced rutile TiO2(110) surface has been investigated by the first-principles method. The low coordinated sites of Au clusters are favorable for CO adsorption. CO–Aun–TiO2 system displays surface magnetism. There is a strong interaction between the adsorbed CO molecule and the supported Au clusters.

Key words: first-principles, molecular adsorption, supported cluster

中图分类号:  (Ab initio calculations of adsorbate structure and reactions)

  • 68.43.Bc
68.47.Jn (Clusters on oxide surfaces)