Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (04): 324-328.doi: 10.3866/PKU.WHXB20010409

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Structure and Thermodynamic Properties of (Cl2AlNH2)n and (H2AlNH2)n Clusters

Wu Hai-Shun;Xu Xiao-Hong;Zhang Cong-Jie;Jin Zhi-Hao   

  1. Department of Chemistry,Shanxi Normal University,Linfen　041004；School of Materials, Xi′an Jiaotong University, Xi′an　710049
  • Received:2000-08-07 Revised:2000-12-04 Published:2001-04-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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Abstract: The geometric configurations, electronic structures and polymerization thermodynamic properties of (Cl2AlNH2)n and (H2AlNH2)n(n=1～5) are investigated using HF/631G and B3LYP/631G methods, and the chemical bond strength of the two kinds of compound series are compared , and the reason of forming plane skeleton for AlnNn is analyzed. The results show that Cl2AlNH2 and H2AlNH2 molecules are of plane configuration C2 (EC), and their Al－N bond is a double bond which consists of a σtype bond and a  type bond(Cl2AlNH2)n and (H2AlNH2)n(n=1～5) molecules are of Dnh symmetry, and their Al－N bond representsσtype single bond. The stability order of (Cl2AlNH2)n and (H2AlNH2)n molecules are 3 > 2 > 4 > 5 > 1 and 8 > 7 > 9 > 10 > 6,respectively.

Key words: DFT method, (Cl2AlNH2)n, 　(H2AlNH2)n, Geometric configuration