摘要
AIN and Al2N2 have been observed in the record of time-of-flight mass-spectra as positive ions. Associating with density functional theory(DFT) B3LYP method with 6-31G* basis set, we have carried out the optimizing calculations of the geometry, electronic state and vibrational frequency for (AIN)n (n = 1-15) clusters, moreover, discussed the character of the chemical bond and thermodynamical stability and explained the experimental mass spectra. The results show that there do not exist AI-AI and N-N bonds and only exists AI-N bond in the ground state structures of (AIN)n clusters; and the "magical number" regularity of (AIN)n is those whose atom number Is 4, 8, 12,16, 20, etc, all of which are times of four.
AIN and Al2N2 have been observed in the record of time-of-flight mass-spectra as positive ions. Associating with density functional theory(DFT) B3LYP method with 6-31G* basis set, we have carried out the optimizing calculations of the geometry, electronic state and vibrational frequency for (AIN)n (n = 1-15) clusters, moreover, discussed the character of the chemical bond and thermodynamical stability and explained the experimental mass spectra. The results show that there do not exist AI-AI and N-N bonds and only exists AI-N bond in the ground state structures of (AIN)n clusters; and the 'magical number' regularity of (AIN)n is those whose atom number Is 4, 8, 12,16, 20, etc, all of which are times of four.
