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The geometries, electronic states, vibrational spectra and thermodynamic properties for (HAINH)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 (HAINH)n with (A1N)n clusters shows that the skeletons of (HAINH)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 (HAINH)n is equal to that of (AlN)n. The magic number regularity of (HAINH)n is n =2, 4, 6, 8, etc., all of which are even numbers.
The geometries, electronic states, vibrational spectra and thermodynamic properties for (HAINH) 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 (HAINH) n with (A1N) n clusters shows that the skeletons of (HAINH) 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 The number of Al-N bonds of (HAINH) n is equal to that of (AlN) n. The magic number regularity of (HAINH) n is n = 2, 4, 6, 8, etc., all of which are even numbers.