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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (14): 1269-1275. 上一篇    下一篇

研究论文

AlmN2和AlmN2＋ (m＝1～8)团簇结构与稳定性的量子化学研究

马文瑾，武海顺*   

  1. (山西师范大学化学与材料科学学院 临汾 041004)
  • 投稿日期:2004-11-04 修回日期:2005-03-24 发布日期:2010-12-10
  • 通讯作者: 武海顺

Quantum Chemical Study on Structure and Stability of AlmN2 and AlmN2＋ (m＝1～8) Clusters

MA Wen-Jin, WU Hai-Shun*   

  1. (School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004)
  • Received:2004-11-04 Revised:2005-03-24 Published:2010-12-10
  • Contact: WU Hai-Shun

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用密度泛函理论(DFT)的B3LYP方法, 在6-311G*水平上对AlmN2和AlmN2＋ (m＝1～8)团簇的几何构型、电子结构、振动频率和分子轨道进行了理论研究. 结果表明, AlmN2类团簇的基态结构有两种基本构型, 一种是以N—N键为核心周围与Al原子相配位形成的, 一种是由两个AlnN (n≤m/2)分子碎片通过共用Al原子或Al—Al键相互结合形成的. 对AlnN分子碎片相互结合形成结构的绝热电离能讨论得到, m为偶数的团簇比m为奇数的稳定.

关键词: AlmN2和AlmN2＋团簇, 密度泛函理论, 结构, 稳定性, 基态

The geometric configurations, electronic structures, vibrational frequency and molecular orbital of the AlmN2 and AlmN2＋ (m＝1～8) clusters were studied using the B3LYP DFT method at 6-311G* level. The results show that there exist two types of bonding character in the ground state of AlmN2 clusters. One is formed through N—N bonds and aluminum atom, and the other is combined with AlnN (n≤m/2) fragments in virtue of Al or Al—Al bond. The combined structures with AlnN fragments with even m are more stable than those with odd m from the analysis of the ionization energy.

Key words: AlmN2 and AlmN2＋ cluster, density functional theory, structure, stability, ground state