Structure and stability of (AlN)_n clusters

• 作 者: 武海顺 张聪杰 许小红 郑兰荪 张乾二
• 机 构: Department of Chemistry, Shanxi Normal University, Linfen 041004, China ,Department of Chemistry, Sh
• 出 处: Science in China(Series B)
• 发表日期: 2000年06期
• 关键词: explained regularity vibrational record have bonds optimizing moreover benzene s

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 thermodynamic stability and explained the experimental mass spectra. The results show that there do not exist AI-AI and NN bonds and only exists AI-N bond in the ground state structures of (AIN) n clusters; and “magical number ” regularity of (AIN) n is those whose atom number Is 4, 8, 12, 20, etc, all of which are times of four.