Isomers of Cu<SUB>6</SUB> Cluster: A Density Function Theory Study

JIA Yan-hui; WANG Shan-shan; LI Gong-ping#

doi:10.11804/NuclPhysRev.25.03.311

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JIA Yan-hui, WANG Shan-shan, LI Gong-ping#. Isomers of Cu6 Cluster: A Density Function Theory Study[J]. Nuclear Physics Review, 2008, 25(3): 311-315. doi: 10.11804/NuclPhysRev.25.03.311

Citation:

JIA Yan-hui, WANG Shan-shan, LI Gong-ping#. Isomers of Cu₆ Cluster: A Density Function Theory Study[J]. Nuclear Physics Review, 2008, 25(3): 311-315. doi: 10.11804/NuclPhysRev.25.03.311

Isomers of Cu₆ Cluster: A Density Function Theory Study

doi: 10.11804/NuclPhysRev.25.03.311

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

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2008-09-20

Abstract

The possible structure of Cu₆ cluster has been given with the GaussView that is a graphical user interface software. The structure optimization was performed on the B3LYP functional and SDD basic set of the quantum computational software of Gaussian03. And eight isomers of Cu₆ cluster were calculated. The binding energy and the structure of eight isomers have been investigated in detail. The result showed that the value of the binding energy was in reasonable agreement with available experimental data， as well as with other theoretical results， and the most stable structure was the triangle of plane. Three new isomers of the Cu6 cluster have been got in our work， which would be the valuable data for the further theoretical and experimental study.
- Cu6 cluster,
- binding energy,
- structure,
- Gaussian03
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Isomers of Cu₆ Cluster: A Density Function Theory Study

doi: 10.11804/NuclPhysRev.25.03.311

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

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2008-09-20

Key words:

Abstract: The possible structure of Cu₆ cluster has been given with the GaussView that is a graphical user interface software. The structure optimization was performed on the B3LYP functional and SDD basic set of the quantum computational software of Gaussian03. And eight isomers of Cu₆ cluster were calculated. The binding energy and the structure of eight isomers have been investigated in detail. The result showed that the value of the binding energy was in reasonable agreement with available experimental data， as well as with other theoretical results， and the most stable structure was the triangle of plane. Three new isomers of the Cu6 cluster have been got in our work， which would be the valuable data for the further theoretical and experimental study.

JIA Yan-hui, WANG Shan-shan, LI Gong-ping#. Isomers of Cu6 Cluster: A Density Function Theory Study[J]. Nuclear Physics Review, 2008, 25(3): 311-315. doi: 10.11804/NuclPhysRev.25.03.311

Citation:

JIA Yan-hui, WANG Shan-shan, LI Gong-ping#. Isomers of Cu₆ Cluster: A Density Function Theory Study[J]. Nuclear Physics Review, 2008, 25(3): 311-315. doi: 10.11804/NuclPhysRev.25.03.311