Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (03): 290-295.doi: 10.3866/PKU.WHXB20040315

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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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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