Isomers of the Cu5 cluster: a density function theory study

doi:10.1088/1674-1056/20/3/033105

中国物理B ›› 2011, Vol. 20 ›› Issue (3): 33105-033105.doi: 10.1088/1674-1056/20/3/033105

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Isomers of the Cu₅ cluster: a density function theory study

龚恒风, 李公平, 贾艳辉

Institute of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China

收稿日期:2010-05-26 修回日期:2010-11-25 出版日期:2011-03-15 发布日期:2011-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10375028).

Isomers of the Cu₅ cluster: a density function theory study

Gong Heng-Feng (龚恒风),Li Gong-Ping(李公平)^†, and Jia Yan-Hui(贾艳辉)

Institute of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China

Received:2010-05-26 Revised:2010-11-25 Online:2011-03-15 Published:2011-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10375028).

摘要/Abstract

摘要： In this work, a systematic study of some possible isomer structures of the Cu₅ cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu₅ cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu₅ cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu₅ cluster.

Abstract: In this work, a systematic study of some possible isomer structures of the Cu₅ cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu₅ cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu₅ cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu₅ cluster.

Key words: density function theory, Cu₅ cluster, isomer structure

中图分类号:

31.15.E-

36.40.-c (Atomic and molecular clusters) 31.90.+s (Other topics in the theory of the electronic structure of atoms and molecules)

龚恒风, 李公平, 贾艳辉. Isomers of the Cu₅ cluster: a density function theory study[J]. 中国物理B, 2011, 20(3): 33105-033105.

Gong Heng-Feng (龚恒风),Li Gong-Ping(李公平), and Jia Yan-Hui(贾艳辉) . Isomers of the Cu₅ cluster: a density function theory study[J]. Chin. Phys. B, 2011, 20(3): 33105-033105.

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Isomers of the Cu₅ cluster: a density function theory study

Isomers of the Cu₅ cluster: a density function theory study

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