中国物理B ›› 2007, Vol. 16 ›› Issue (6): 1660-1664.doi: 10.1088/1009-1963/16/6/029

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Structures and electronic properties of Aun-1Cu and Aun (n≤9) clusters

HenryF.SchaeferIII1, 王红艳2, 李喜波3, 唐永建3, R.BruceKing3   

  1. (1)Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA; (3)Research Center of Laser Fusion, China Academy of Engineering Physical, Mianyang 621900, China
  • 收稿日期:2006-02-19 修回日期:2006-12-16 出版日期:2007-06-20 发布日期:2007-06-20
  • 基金资助:
    Project supported by the National Natural Foundation of China (Grant No~10276028).

Structures and electronic properties of Aun-1Cu and Aun (n≤9) clusters

Wang Hong-Yan(王红艳)a)c)†, Li Xi-Bo(李喜波)a)b), Tang Yong-Jian(唐永建)b), R. Bruce Kingc), and Henry F. Schaefer IIIc)   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Research Center of Laser Fusion, China Academy of Engineering Physical, Mianyang 621900, China; c Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA
  • Received:2006-02-19 Revised:2006-12-16 Online:2007-06-20 Published:2007-06-20
  • Supported by:
    Project supported by the National Natural Foundation of China (Grant No~10276028).

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摘要： A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Au$_{n - 1}$Cu ($n \le 9$) bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Au$_{n-1}$Cu ($n \le 9$) are larger than those of the corresponding homoatomic gold clusters except for Au$_{5}$. The energy gaps of the Au--Cu binary clusters are narrower than those of the Au$_{n}$ clusters except AuCu and Au$_{3}$Cu. No obvious even--odd effect exists in the variations of the electron affinities and ionization potentials for the Au$_{n - 1}$Cu ($n \le $ 9) clusters, which is in contrast to the case of gold clusters Au$_{n}$.

关键词: Au-Cu bimetallic cluster, equilibrium geometry, bond energy, HOMO--LUMO gap

Abstract: A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Au$_{n - 1}$Cu ($n \le 9$) bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Au$_{n-1}$Cu ($n \le 9$) are larger than those of the corresponding homoatomic gold clusters except for Au$_{5}$. The energy gaps of the Au--Cu binary clusters are narrower than those of the Au$_{n}$ clusters except AuCu and Au$_{3}$Cu. No obvious even--odd effect exists in the variations of the electron affinities and ionization potentials for the Au$_{n - 1}$Cu ($n \le $ 9) clusters, which is in contrast to the case of gold clusters Au$_{n}$.

Key words: Au-Cu bimetallic cluster, equilibrium geometry, bond energy, HOMO--LUMO gap

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

  • 36.40.Cg
33.15.Dj (Interatomic distances and angles) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 36.40.Mr (Spectroscopy and geometrical structure of clusters)