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	First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni/sub 12/@As/sub 20/]
	Liu Hai-Tao ; Li Jia-Ming
	2010-05-06 ; 2010-05-06
关键词	Bibliography Theoretical or Mathematical/ ab initio calculations arsenic atomic clusters ground states infrared spectra metal clusters molecular configurations negative ions nickel Raman spectra vibrational states/ first-principle study anionic onion-like [AsNi/sub 12/As/sub 20/] neutral onion-like [AsNi/sub 12/As/sub 20/] ground states singly-charged anions doubly-charged anions ideal I/sub h/ symmetrical geometry Jahn-Teller effect triply-charged singlet neutral quartet geometries electronic structures vibrational spectra infrared spectra Raman spectra charge states functional quantum dot devices AsNi/sub 12/As/sub 20// A3640B Geometrical structure of clusters A3120A Ab initio calculations (atoms and molecules) A3520B General molecular conformation and symmetry stereochemistry A3320F Raman and Rayleigh molecular spectra A3310G Vibrational analysis (molecular spectra) A3520P Molecular rotation, vibration, and vibration-rotation constants A3320E Infrared molecular spectra A3640C Spectra and electronic structure of clusters/ AsNi12As20/bin As20/bin Ni12/bin As/bin Ni/bin
中文摘要	We present results of first-principle study for both neutral and anionic onion-like [As@Ni/sub 12/@As/sub 20/]. The ground-states of singly-charged and doubly-charged anions deviate from ideal I/sub h/ symmetrical geometry because of Jahn-Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of I/sub h/ 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.
语种	英语 ; 英语
出版者	Chinese Phys. Soc ; China
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/14795]
专题	清华大学
推荐引用方式 GB/T 7714	Liu Hai-Tao,Li Jia-Ming. First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni/sub 12/@As/sub 20/][J],2010, 2010.
APA	Liu Hai-Tao,&Li Jia-Ming.(2010).First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni/sub 12/@As/sub 20/]..
MLA	Liu Hai-Tao,et al."First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni/sub 12/@As/sub 20/]".(2010).

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