Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (10): 927-932.doi: 10.3866/PKU.WHXB20031009

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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

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