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)
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
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$_{n}$.
Received: 19 February 2006
Revised: 16 December 2006
Accepted manuscript online:
(Spectroscopy and geometrical structure of clusters)
Fund: Project supported by the National Natural
Foundation of China (Grant No~10276028).
Cite this article:
Wang Hong-Yan(王红艳), Li Xi-Bo(李喜波), Tang Yong-Jian(唐永建), R. Bruce King, and Henry F. Schaefer III Structures and electronic properties of Aun-1Cu and Aun (n≤9) clusters 2007 Chinese Physics 16 1660
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