中国物理B ›› 2011, Vol. 20 ›› Issue (6): 63601-063601.doi: 10.1088/1674-1056/20/6/063601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

陈冬冬, 邝小渝, 赵亚儒, 邵鹏, 李艳芳   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2010-11-22 修回日期:2010-12-24 出版日期:2011-06-15 发布日期:2011-06-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10974138).

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

Chen Dong-Dong(陈冬冬), Kuang Xiao-Yu(邝小渝), Zhao Ya-Ru(赵亚儒), Shao Peng(邵鹏), and Li Yan-Fang(李艳芳)   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2010-11-22 Revised:2010-12-24 Online:2011-06-15 Published:2011-06-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10974138).

摘要: We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n=1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n=4.

Abstract: We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n=1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n=4.

Key words: AunBe clusters, geometrical configuration, density functional method

中图分类号:  (Electronic and magnetic properties of clusters)

  • 36.40.Cg
36.40.Qv (Stability and fragmentation of clusters) 36.40.Wa (Charged clusters)