### (HAlNH)~n(n=1～6)簇的结构、红外光谱和热力学性 质的研究

1. 山西师范大学化学系;西安交通大学材料学院
• 发布日期:2000-07-15

### Studies on the structure, infrared spectrum and chemical thermodynamics of (HAlNH)~n(n=1～6) clusters

Wu Haishun;Xu Xiaohong;Zhang Congjie;Jin Zhihao

• Published:2000-07-15

The optimized geometries, infrared spectra and chemical thermodynamics of (HAlNH)~n(n=1～6) clusters in gas phase were investigated using ab initio calculations at HF/6-31G level and density function theory (DFT) at B3LYP/6-31G level. The processes of oligomerization (HAlNH)~n were discussed. The ground state geometric structures of (HAlNH)~n (n=1～6) clusters are C~s(n=1), D~2~h(n=2), D~3~h(n=3), T~d(n=4), C~s(n=5) and D~3~d(n=6) symmetry, respectively. The a(C~s) is the single state with an Al-N triple bond. The Al-n double bonds exist in b(D~2~h), c(D~3~h) and e(D~5~h) structures. For cube e(T~d) and hexagonal f(D~3~d) structures, the Al-N is a single bond. The vibrational spectra data indicated that the structures a～f are equilibrium. The order of stability is as follows: f > d > e > c > b > a. In addition, the structures and thermodynamics of (ClAlNH)~n and (HAlNH)~n clusters were compared.