中国物理B ›› 2005, Vol. 14 ›› Issue (10): 1974-1983.doi: 10.1088/1009-1963/14/10/010

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First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］

刘海涛1, 李家明2   

  1. (1)The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry of Education, Department of Physics, Tsinghua University, Beijing 100084, China; (2)The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry of Education, Department of Physics, Tsinghua University, Beijing 100084, China;Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China;Institute of Physics, Chinese Academy of Science, Beijing 100080, China
  • 收稿日期:2005-04-27 修回日期:2005-05-24 出版日期:2005-10-20 发布日期:2005-10-20
  • 基金资助:
    Project supported by the Ministry of Science and Technology (Grant No 2001CB610508), the Ministry of Education of China,and the National Natural Science Foundation of China (Grant No 10314010).

First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］

Liu Hai-Tao (刘海涛)a, Li Jia-Ming (李家明)bac   

  1. a The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry of Education, Department of Physics, Tsinghua University, Beijing 100084, China; b Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, Chinac Institute of Physics, Chinese Academy of Science, Beijing 100080, China
  • Received:2005-04-27 Revised:2005-05-24 Online:2005-10-20 Published:2005-10-20
  • Supported by:
    Project supported by the Ministry of Science and Technology (Grant No 2001CB610508), the Ministry of Education of China,and the National Natural Science Foundation of China (Grant No 10314010).

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摘要： We present results of first-principle study for both neutral and anionic onion-like [As@Ni12@As20］. The ground-states of singly-charged and doubly-charged anions deviate from ideal Ih symmetrical geometry because of Jahn--Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of Ih symmetry. The infrared and Raman spectra may provide a way to determine various charge states of this molecule with the same symmetry. Based on our systematical calculations, we suggest additional experimental measurements in order to determine the appropriate functional with great confidence, which should be important in the research for future quantum dot devices.

关键词: clusters, density functional theory, first-principle calculation

Abstract: We present results of first-principle study for both neutral and anionic onion-like [As@Ni12@As20］. The ground-states of singly-charged and doubly-charged anions deviate from ideal Ih symmetrical geometry because of Jahn--Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of Ih symmetry. The infrared and Raman spectra may provide a way to determine various charge states of this molecule with the same symmetry. Based on our systematical calculations, we suggest additional experimental measurements in order to determine the appropriate functional with great confidence, which should be important in the research for future quantum dot devices.

Key words: clusters, density functional theory, first-principle calculation

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
36.40.Cg (Electronic and magnetic properties of clusters) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.20.Tp (Vibrational analysis) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 31.30.Gs (Hyperfine interactions and isotope effects)