| Structure and stability of neutral and cationic AlnO clusters |
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| 作者姓名： | 杨鹏 葛建华 姜振益 |
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| 作者单位： | ISN National Key Laboratory, Xidian University, Xi'an 710071,
China;ISN National Key Laboratory, Xidian University, Xi'an 710071,
China;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 |
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| 基金项目： | 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.
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| 关 键 词： | 中性氧化铝团簇 阳离子氧化铝团簇 结构 稳定性 几何构形 |
| 收稿时间： | 2006-06-10 |
| 修稿时间： | 2006-06-102006-07-10 |
Structure and stability of neutral and cationic AlnO clusters |
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| Yang Peng,Ge Jian-Hua and Jiang Zhen-Yi.Structure and stability of neutral and cationic AlnO clusters[J].Chinese Physics B,2007,16(4):1014-1019. |
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| Authors: | Yang Peng Ge Jian-Hua and Jiang Zhen-Yi |
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| Institution: | ISN National Key Laboratory, Xidian University, Xi'an 710071,
China; 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 |
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| 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. |
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| Keywords: | AlnO clusters geometric configuration ionization potentials stability |
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