Wang Hong-Yan (王红艳)a, Li Chao-Yang (唐永建)b, Tang Yong-Jian (朱正和)b, Zhu Zheng-He (李朝阳)a
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Research Centre of Laser Fusion, CAEP, P.O. Box 919-987, Mianyang 621900, China
Abstract The equilibrium geometries and the atomization energies of Cu$_n$($n$≤9) clusters have been calculated using the B3LYP/LANL2DZ method. It is shown that the clusters do not copy the bulk structures and undergo significant geometrical changes with size and the atomization energy per atom increases monotonically with size. By analysing the energy level distribution, the Fermi level, HOMO－LUMO gaps, the electron affinities and the ionization potentials are calculated and the results are in reasonable agreement with experiment. These electronic properties are found to be strongly structure dependent, which can be used to determine which of the low-lying structures is observed experimentally.
Received: 24 April 2003
Revised: 25 November 2003
Accepted manuscript online:
(Ionization potentials, electron affinities, molecular core binding energy)
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10276028).
Cite this article:
Wang Hong-Yan (王红艳), Zhu Zheng-He (李朝阳), Li Chao-Yang (唐永建), Tang Yong-Jian (朱正和) Geometry and electronic properties of Cun(n≤9) 2004 Chinese Physics 13 677
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