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Citation: Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie, Jin Zhi-Hao. Structure and Thermodynamic Properties of (Cl₂AlNH₂)_n and (H₂AlNH₂)_n Clusters[J]. Acta Physico-Chimica Sinica, ;2001, 17(04): 324-328. doi: 10.3866/PKU.WHXB20010409 shu

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

1.
Department of Chemistry,Shanxi Normal University,Linfen　041004；School of Materials, Xi′an Jiaotong University, Xi′an　710049

Received Date: 7 August 2000
Available Online: 15 April 2001

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.
- DFT method;(Cl₂AlNH₂)_n;　(H₂AlNH₂)_n;Geometric configuration; Thermodynamics function
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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