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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (20): 2353-2358. 上一篇    下一篇

研究论文

AlnO2团簇结构和稳定性的量子化学研究

马文瑾*,1,2，宋翔1，刘将1，张献明1，武海顺*,1   

  1. (1山西师范大学化学与材料科学学院 临汾 041004)
    (2山西师范大学化工技术研究所 临汾 041004)
  • 投稿日期:2011-04-21 修回日期:2011-05-31 发布日期:2011-06-10
  • 通讯作者: 马文瑾 E-mail:ma_w_j@163.com
  • 基金资助:

    国家自然科学基金;山西省高校科技项目

Quantum Chemical Study on Structural and Stability of AlnO2 Clusters

Ma Wenjin*,1,2 Song Xiang1 Liu Jiang1 Zhang Xianming1 Wu Haishun*,1   

  1. (1 School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004)
    (2 Institute of Chemical Technology, Shanxi Normal University, Linfen 041004)
  • Received:2011-04-21 Revised:2011-05-31 Published:2011-06-10
  • Contact: MA Wen-Jin E-mail:ma_w_j@163.com

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采用密度泛函理论(DFT)的B3LYP方法, 在6-311G**水平上对AlnO2 (n＝1～10)团簇的几何和电子结构进行了理论计算. 讨论了混合团簇的基态结构与振动频率, 以及电荷转移与成键特征. 结果表明, 富氧的AlO2基态结构是以Al原子为核心的线状结构, 双聚体和富铝的AlnO2基态结构是以2个O原子为中心的AlmO (m＜n)分子碎片通过Al原子或Al簇相互结合形成的面状或立体结构. 通过对基态结构的能量分析, 得到了AlnO2团簇的稳定性信息.

关键词: AlnO2团簇, 基态结构, 密度泛函理论, 稳定性

The geometric configurations and electronic structures of the AlnO2 (n＝1～10) clusters were studied using the B3LYP (DFT) method at 6-311G** level. The ground state structure, vibrational frequency, charge transfer and bonding characteristic of the doped cluster are discussed in detail. The results show that the ground state of AlO2 is a linear structure with a center aluminum atom, while other AlnO2 (n＝2～10) were the combination of two smaller one-center-oxygen-atom AlmO (m＜n) fragments shared with one Al atom or Al cluster. The stability information of AlnO2 clusters has been obtained by analyzing the energy of the ground state structures.

Key words: AlnO2 cluster, ground state structure, density functional theory, stability

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