中国物理B ›› 2009, Vol. 18 ›› Issue (8): 3414-3421.doi: 10.1088/1674-1056/18/8/048

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Static dipole polarizabilities of Scn (n≤15) clusters

王红艳1, 郭云东2, 李喜波3, 罗江山3, 吴卫东3, 唐永建3   

  1. (1)College of Science, Southwest Jiaotong University, Chengdu 610031, China; (2)Department of Physics, Neijiang Teacher's College, Neijiang 641112, China; (3)Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2008-09-04 修回日期:2008-11-03 出版日期:2009-08-20 发布日期:2009-08-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10804101 and 10774104) and the Foundation of Key Laboratory of National Defense Science and Technology of Plasma Physics, China (Grant No 9140C6805020806).

Static dipole polarizabilities of Scn (n≤15) clusters

Li Xi-Bo(李喜波)a), Wang Hong-Yan(王红艳)b), Luo Jiang-Shan(罗江山)a), Guo Yun-Dong(郭云东)c), Wu Wei-Dong(吴卫东)a), and Tang Yong-Jian (唐永建)a)†   

  1. a Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China; b College of Science, Southwest Jiaotong University, Chengdu 610031, China; c Department of Physics, Neijiang Teacher's College, Neijiang 641112, China
  • Received:2008-09-04 Revised:2008-11-03 Online:2009-08-20 Published:2009-08-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10804101 and 10774104) and the Foundation of Key Laboratory of National Defense Science and Technology of Plasma Physics, China (Grant No 9140C6805020806).

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摘要： The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital --- the lowest occupied molecular orbital (HOMO--LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO--LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO--LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed.

Abstract: The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital --- the lowest occupied molecular orbital (HOMO--LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO--LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO--LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed.

Key words: Scn cluster, static dipole polarizability, electronic property, density functional theory

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

  • 36.40.Cg
33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 36.40.Mr (Spectroscopy and geometrical structure of clusters)