物理化学学报 >> 2004, Vol. 20 >> Issue (03): 290-295.doi: 10.3866/PKU.WHXB20040315

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AlmN2 (m=1～8)团簇结构与稳定性的DFT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
  • 收稿日期:2003-09-25 修回日期:2003-11-28 发布日期:2004-03-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

Study on the Structure and Stability of AlmN2 (m= 1～8) Clusters by DFT

Ma Wen-Jin;Wu Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen　041004
  • Received:2003-09-25 Revised:2003-11-28 Published:2004-03-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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摘要： 用密度泛函理论(DFT)的B3LYP方法，在6-31G*水平上对AlmN2(m=1～8) 团簇的几何构型、电子结构、振动频率和热力学性质进行了理论研究. 结果表明， AlmN2团簇的基态结构有两种基本构型， m≤2的结构是以N－N键为核心周围与Al原子相配位形成的; m >2的结构是由两个AlnN（n< m）分子碎片通过共用Al原子或Al－Al键相互结合形成的，这为较快找到AlmN2团簇基态结构提供了一条有效途径. 通过对基态结构能量二次差分的讨论，得到了m为偶数的AlmN2团簇比m为奇数的稳定.

关键词: AlmN2团簇, 密度泛涵理论, 结构与稳定性, 基态

Abstract: The geometric configurations, electronic structures and vibrational frequency of the AlmN2 (m=1～8) clusters were studied using the B3LYP(DFT) method at 6-31G* 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 coordinated with aluminum atom as m≤2, and another is combination of AlnN(n< m) fragments shared with Al or Al－Al bond. It is effective for searching the ground structure of the larger AlmN2 cluster. Furthermore, from the analysis of the second difference of the energy, the AlmN2 with even m is more stable than that of with odd m.

Key words: AlmN2 clusters, Density functional theory(DFT), Structure and stability, Ground state