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

研究论文 上一篇    下一篇

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

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