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

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