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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 |
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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.
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Received: 26 May 2010
Revised: 25 November 2010
Accepted manuscript online:
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PACS:
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31.15.E-
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36.40.-c
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(Atomic and molecular clusters)
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31.90.+s
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(Other topics in the theory of the electronic structure of atoms and molecules)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10375028). |
Cite this article:
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 2011 Chin. Phys. B 20 033105
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