Wang Hongyan, Li Xibo, Tang Yongjian, Mao Huaping, Zhu Zhenghe. Static Polarizabilities of Cun,Agn and Aun(n≤9) Clusters[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 50-54. doi: 10.1088/1674-0068/18/1/50-54
Citation: Wang Hongyan, Li Xibo, Tang Yongjian, Mao Huaping, Zhu Zhenghe. Static Polarizabilities of Cun,Agn and Aun(n≤9) Clusters[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 50-54. doi: 10.1088/1674-0068/18/1/50-54

Static Polarizabilities of Cun,Agn and Aun(n≤9) Clusters

doi: 10.1088/1674-0068/18/1/50-54
  • Received Date: 2003-12-16
  • The static polarizabilities and polarizability anisotropies of Cun,Agn and Aun (n≤9)clusters have been calculated by the B3LYP density functional method,which is a three parameter mixture of density functional and"exact" HartreeFock exchange. The calculated results are compared with experimental polarizabilities of sodium clusters. It is shown that the size dependency of the static polarizabilities per atom of Cun,and Agn clusters possesses the same trend as that observed in sodium clusters exception of the Aunclusters while the polarizability of Au atom is much smaller than these of Cu and Ag.The(α-)of Au atom is the smallest and the(α-)per atom of Au approach to the values of Cu from the dimmer to the hexamer. It indicates that in Au clusters the electrons are more strongly attracted by the nuclei because of the more electrons. However,the absolute polarizabilities of the noble mental clusters are considerably smaller than those of the sodium clusters and the electronic structures of the noblemental are much more compact.
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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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Static Polarizabilities of Cun,Agn and Aun(n≤9) Clusters

doi: 10.1088/1674-0068/18/1/50-54

Abstract: The static polarizabilities and polarizability anisotropies of Cun,Agn and Aun (n≤9)clusters have been calculated by the B3LYP density functional method,which is a three parameter mixture of density functional and"exact" HartreeFock exchange. The calculated results are compared with experimental polarizabilities of sodium clusters. It is shown that the size dependency of the static polarizabilities per atom of Cun,and Agn clusters possesses the same trend as that observed in sodium clusters exception of the Aunclusters while the polarizability of Au atom is much smaller than these of Cu and Ag.The(α-)of Au atom is the smallest and the(α-)per atom of Au approach to the values of Cu from the dimmer to the hexamer. It indicates that in Au clusters the electrons are more strongly attracted by the nuclei because of the more electrons. However,the absolute polarizabilities of the noble mental clusters are considerably smaller than those of the sodium clusters and the electronic structures of the noblemental are much more compact.

Wang Hongyan, Li Xibo, Tang Yongjian, Mao Huaping, Zhu Zhenghe. Static Polarizabilities of Cun,Agn and Aun(n≤9) Clusters[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 50-54. doi: 10.1088/1674-0068/18/1/50-54
Citation: Wang Hongyan, Li Xibo, Tang Yongjian, Mao Huaping, Zhu Zhenghe. Static Polarizabilities of Cun,Agn and Aun(n≤9) Clusters[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 50-54. doi: 10.1088/1674-0068/18/1/50-54

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