物理化学学报 >> 2003, Vol. 19 >> Issue (10): 927-932.doi: 10.3866/PKU.WHXB20031009

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AlmN(m=2～9)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:2003-03-25 修回日期:2003-06-04 发布日期:2003-10-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

Study on the Structure and Stability of the AlmN(m=2～9) Clusters by DFT

Ma Wen-Jin;Wu Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen　041004
  • Received:2003-03-25 Revised:2003-06-04 Published:2003-10-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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摘要： 用密度泛涵理论(DFT)的B3LYP方法在6-31G*水平上对AlmN(m =2～9)团簇的几何构型、电子结构、振动频率等性质进行了理论研究.给出了以Alm团簇作为设计AlmN类结构的母体，考虑在不同位置上结合N原子的结构，可以较快找到AlmN类团簇基态结构的一种方法.通过对基态结构的几何参数分析发现， m＜4的结构只存在Al－N键； m≥4的结构, Al－N键和Al－Al键共存.对基态结构的绝热电离能讨论结果表明，只存在Al－N键的Al2N和Al3N团簇较稳定.

关键词: AlmN团簇, 密度泛涵理论, 结构与稳定性

Abstract: The geometric configurations, electronic structures and vibrational frequency of the AlmN(m=2～9)clusters were calculated with B3LYP method at 6-31G* level. The calculations show that the ground states of AlmN clusters can be rapidly obtained by adding an N atom to the different positions of Alm clusters. Analysis of the geometrical parameters of ground states structure reveals that there are only Al－N bonds in the chained and planar structures with m＜4, while there coexist Al－N bonds and Al－Al bonds in the structures with m≥4. Analysis of the energy of ground states structure shows the Al2N and Al3N clusters are more stable.

Key words: AlmN clusters, Density functional theory(DFT), Structure and stability