Geometry and electronic properties of Cu2(n≤9)

doi:10.1088/1009-1963/13/5/018

中国物理B ›› 2004, Vol. 13 ›› Issue (5): 677-681.doi: 10.1088/1009-1963/13/5/018

Geometry and electronic properties of Cu₂(n≤9)

王红艳¹, 朱正和¹, 李朝阳², 唐永建²

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Research Centre of Laser Fusion, CAEP, P.O. Box 919-987, Mianyang 621900, China

收稿日期:2003-04-24 修回日期:2003-11-25 出版日期:2004-05-06 发布日期:2005-07-06
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No 10276028).

Geometry and electronic properties of Cu_n(n≤9)

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

Received:2003-04-24 Revised:2003-11-25 Online:2004-05-06 Published:2005-07-06
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No 10276028).

摘要/Abstract

摘要： 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.

关键词: copper clusters, equilibrium geometries, atomization energy, electron affinity, ionization potential

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.

Key words: copper clusters, equilibrium geometries, atomization energy, electron affinity, ionization potential

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

36.40.Cg

36.40.Mr (Spectroscopy and geometrical structure of clusters) 33.15.Fm (Bond strengths, dissociation energies) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy)

王红艳, 李朝阳, 唐永建, 朱正和. Geometry and electronic properties of Cu₂(n≤9)[J]. 中国物理B, 2004, 13(5): 677-681.

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 Cu_n(n≤9)[J]. Chinese Physics, 2004, 13(5): 677-681.

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Geometry and electronic properties of Cu₂(n≤9)

Geometry and electronic properties of Cu_n(n≤9)

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