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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (8): 1361-1367. 上一篇    下一篇

研究论文

笼状氮化铝团簇的结构特征

武海顺;张富强;许小红;张聪杰   

  1. 山西师范大学化学系,临汾(041004)
  • 发布日期:2002-08-15

Structural Characteristics of Aluminium Nitride Cage Clusters

Wu Haishun;Zhang Fuqiang;Xu Xiaohong;Zhang Congjie   

  1. Department of Chemistry, Shanxi Normal University,Linfen(041004)
  • Published:2002-08-15

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496

被引次数

46 | 8

建立了一种设计笼状氮化铝团簇的原则与方法，以此设计了（AlN)_n (n = 2 ～ 4)团簇的几何结构。采用量子化学AM1，HF/STO-3G和HF/LANL2DZ方法，对设计 的所有分子的同分异构体进行了优化，筛选出了低能量构型。完成了最低能量构型 结合能和能量二次差分值的计算，找到了（AlN)_n团簇的稳定性规律。用密度泛函 理论（DFT）的B3LYP/6-31G方法，对（AlN)_n (n = 8 ～ 15)等8种团簇进行了验 证性的计算，所得结果与HF/LANL2DZ方法一致。为下一步在实验上合成较大尺寸（ AlN)_n团簇提供了理论依据。

关键词: 氮化铝, 簇状化合物, 构型, 稳定性

In this paper, a kind of method to design aluminium nitride cage clusters is presented and the geometrical structures of (AlN)_n (n = 2 ～ 41) clusters are obtained. Using quantum chemistry methods AM1, HF/STO-3G, HF/LANL2DZ and DFT/B3LYP/6-31G to optimize these structures, the geometries with lowest energy for each n were obtained. Moreover, through calculating the bonding energy and energy second difference of the structures with lowest energy, a rule for the stable (AlN)_n clusters was found, which will provide theoretical basis for synthesizing (AlN)_n clusters of large size experimentally.

Key words: ALUMINUM NITRIDE, CLUSTER COMPOUND, CONFIGURATION, STABILITY

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