| 笼状氮化铝团簇的结构特征 |
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| 引用本文： | 武海顺,张富强,许小红,张聪杰.笼状氮化铝团簇的结构特征[J].化学学报,2002,60(8):1361-1367. |
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| 作者姓名： | 武海顺 张富强 许小红 张聪杰 |
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| 作者单位： | 山西师范大学化学系,临汾(041004) |
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| 基金项目： | 山西省自然科学基金，教育部骨干教师资助计划，山西省留学回国人员基金资助项目 |
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| 摘 要： | 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。
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| 关 键 词： | 氮化铝 簇状化合物 构型 稳定性 |
| 修稿时间： | 2002年2月26日 |
Structural Characteristics of Aluminium Nitride Cage Clusters |
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| Wu Haishun,Zhang Fuqiang,Xu Xiaohong,Zhang Congjie.Structural Characteristics of Aluminium Nitride Cage Clusters[J].Acta Chimica Sinica,2002,60(8):1361-1367. |
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| Authors: | Wu Haishun Zhang Fuqiang Xu Xiaohong Zhang Congjie |
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| Institution: | Department of Chemistry, Shanxi Normal University,Linfen(041004) |
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| Abstract: | 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. |
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| Keywords: | AlN) n clusters quantum chemistry molecular design structure and stability |
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