高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (3): 422.

• 研究论文 • 上一篇    下一篇

(ClAlNH)n簇合物的结构与稳定性

武海顺1, 许小红1,2, 张聪杰1, 金志浩2   

  1. 1. 山西师范大学化学系, 临汾 041004;
    2. 西安交通大学材料学院, 西安 710049
  • 收稿日期:2000-04-12 出版日期:2002-03-24 发布日期:2002-03-24
  • 通讯作者: 武海顺(1960年出生),男,博士,教授,从事薄膜材料和量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29741004);山西省自然科学基金;山西省留学回国人员基金联合资助

Studies on the Structure and Stability of (ClAlNH)n Cluster Series

WU Hai-Shun1, XU Xiao-Hong1,2, ZHANG Cong-Jie1, JIN Zhi-Hao2   

  1. 1. Department of Chemistry, Shanxi Normal University, Linfen 041004, China;
    2. School of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • Received:2000-04-12 Online:2002-03-24 Published:2002-03-24

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摘要： 用量子化学从头算方法(HF/6-31G*)和密度泛函理论(DFT)中的B3LYP方法,以6-31G*标准基组加一个极化函数,对(ClAlNH)n(n=1～10)簇合物的几何构型、电子结构和红外光谱进行了优化,并讨论了聚合反应(ClAlNH)m→(ClAlNH)n的热力学效应.结果表明,(ClAlNH)n系列簇合物的基态稳定结构为Cs(n=1),D2h(n=2),D3h(n=3),Td(n=4),Cs(n=5),D3d(n=6),Cs(n=7),S4(n=8),D3h(n=9)和C2h(n=10).n=2,4,6,8,10等偶数对应的(ClAlNH)n簇合物的结构比n等于奇数时更稳定.

关键词: 密度泛函理论(DFT), (ClAlNH)n簇, 几何构型, 红外光谱, 化学热力学

Abstract: The optimized geometries, electric states and infrared spectra of (ClAlNH)n(n=1—10) clusters were investigated using ab initio method with HF/6-31G* level and density function theory (DFT) with B3LYP/6-31G* level. The polyreaction processes of oligomerization (ClAlNH)m(m/n)(ClAlNH)n were discussed. It is shown that the ground state geometric structures of (ClAlNH)n(n=1—10) clusters are Cs(n=1), D2h(n=2), D3h(n=3), Td(n=4), Cs(n=5), D3d(n=6), Cs(n=7), S4(n=8), D3h(n=9) and C2h(n=10) symmetry at all levels of theory, respectively. The stability of (ClAlNH)n clusters with n of even mumber(n=2, 4, 6, 8, 10) is higher than that with n of odd number(n=1, 3, 5, 7, 9).

Key words: Density function theory(DFT), (ClAlNH)n cluster, Geometric configuration, Infrared spectrum, Chemical thermodynamics

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