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

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 (mn)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 (mn) 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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