Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (02): 178-182.doi: 10.3866/PKU.WHXB20060210

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Structure and Stability of AlmN2 (m=1~8) Clusters

MA Wen-jin; WU Hai-shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Shanxi Linfen 041004, P. R. China
  • Received:2005-07-13 Revised:2005-09-29 Published:2006-01-22
  • Contact: WU Hai-shun

Abstract: The geometric configurations, electronic structures, vibrational frequencies, and atomic charge of the AlmN2- (m=1~8) clusters were studied using the B3LYP (DFT) method at 6-311G* 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 and aluminum atom, the other is combined with AlnN(n

Key words: AlmN2- clusters, Density functional theory, Ground state structure, Stability