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
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
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.
Received: 27 April 2005
Revised: 24 May 2005
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
Fund: 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).
Cite this article:
Liu Hai-Tao (刘海涛), Li Jia-Ming (李家明) First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］ 2005 Chinese Physics 14 1974
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