Structures and stability of (HAINH)(n) (n=1-15)
- 化学化工－已发表论文 
The geometries, electronic states, vibrational spectra and thermodynamic properties for (HAlNH)(n) clusters with n = 1-15 have been investigated using the ab initio DFT/B3LYP method with basis sets 6-31G* and their ground state structures obtained. Comparison of the (HAlNH)(n) with (AIN)(n) clusters shows that the skeletons of (HAlNH)(n) consist of four-membered and six-membered rings made of Al-N bonds, and either Al or N atom forms four bonds in which three ones are Al-N bonds and the rest is Al-H or N-H bond. The number of Al-N bonds of (HAlNH)(n) is equal to that of (AIN)(n). The magic number regularity of (HAlNH)(n) is n =2, 4, 6, 8, etc., all of which are even numbers.