中国物理B ›› 2007, Vol. 16 ›› Issue (4): 1014-1019.doi: 10.1088/1009-1963/16/4/025

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Structure and stability of neutral and cationic AlnO clusters

杨鹏1, 葛建华1, 姜振益2   

  1. (1)ISN National Key Laboratory, Xidian University, Xi'an 710071, China; (2)State Key Laboratory of Electrical Insulation for Power Equipment, Xi'an Jiaotong University, Xi'an 710049, China；Multidisciplinary Materials Research Center, Xi'an Jiaotong University, Xi'an 710049, China
  • 收稿日期:2006-06-10 修回日期:2006-07-10 出版日期:2007-04-20 发布日期:2007-04-20
  • 基金资助:
    Project supported by the Postdoctoral Science Foundation of China (Grant No~2004036454).

Structure and stability of neutral and cationic AlnO clusters

Yang Peng(杨鹏)a), Ge Jian-Hua(葛建华)a), and Jiang Zhen-Yi(姜振益)b) c)†   

  1. a ISN National Key Laboratory, Xidian University, Xi'an 710071, China; b State Key Laboratory of Electrical Insulation for Power Equipment, Xi'an Jiaotong University, Xi'an 710049, Chinac Multidisciplinary Materials Research Center, Xi'an Jiaotong University, Xi'an 710049, China
  • Received:2006-06-10 Revised:2006-07-10 Online:2007-04-20 Published:2007-04-20
  • Supported by:
    Project supported by the Postdoctoral Science Foundation of China (Grant No~2004036454).

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摘要： In this paper various structural possibilities for AlnO neutral and cationic isomers were investigated by using the B3LYP/6-311G(3df) method. Calculations of this paper predicted the existence of a number of previously unknown isomers. The stabilities of the AlnO (n=2-7) clusters with even n are greater than those with odd n, however the stabilities of cationic ions have the opposite odd--even alternation. The mass spectra observations of Al17O+ and Al19O+ ions support our theoretical predictions on their stabilities.

关键词: AlnO clusters, geometric configuration, ionization potentials, stability

Abstract: In this paper various structural possibilities for AlnO neutral and cationic isomers were investigated by using the B3LYP/6-311G(3df) method. Calculations of this paper predicted the existence of a number of previously unknown isomers. The stabilities of the AlnO (n=2-7) clusters with even n are greater than those with odd n, however the stabilities of cationic ions have the opposite odd--even alternation. The mass spectra observations of Al17O+ and Al19O+ ions support our theoretical predictions on their stabilities.

Key words: AlnO clusters, geometric configuration, ionization potentials, stability

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

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