Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole （DAT, CH4N6） in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-...Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole （DAT, CH4N6） in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G＊＊ level of theory. Relaxed crystal structure compares well with experimental data. The light fluctuation of the frontier orbital, which is mainly formed by atomic orbital of N（4） （heterocycle）, is the most reactive part of the molecule, which is in good agreement with the experimental results. The energy gap is 9.035 eV, which indicates that DAT is an insulator. The distribution of electrostatic potential is uniform, indicating DAT is insensitive. The charge density of the intermolecular regions in the plane is not overlaid, indicating that the intermolecular interac- tion between the neighboring molecules along this direction in the bulk is very weak. The overlap populations of N（1）--N（2） bonds are much less than those of other bonds, therefore the N（1）--N（2） bonds first rupture by external stimuli.展开更多
基金Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics （No. 10776002）, Natural Science Foundation of China-Russian Foundation for Basic Research （No. 20911120033）, the Program for New Century Excellent Talents in University （No. NCET-09-0051）, and the Project of State Key Laboratory of Science and Technology （No. YBKT10-03）.
文摘Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole （DAT, CH4N6） in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G＊＊ level of theory. Relaxed crystal structure compares well with experimental data. The light fluctuation of the frontier orbital, which is mainly formed by atomic orbital of N（4） （heterocycle）, is the most reactive part of the molecule, which is in good agreement with the experimental results. The energy gap is 9.035 eV, which indicates that DAT is an insulator. The distribution of electrostatic potential is uniform, indicating DAT is insensitive. The charge density of the intermolecular regions in the plane is not overlaid, indicating that the intermolecular interac- tion between the neighboring molecules along this direction in the bulk is very weak. The overlap populations of N（1）--N（2） bonds are much less than those of other bonds, therefore the N（1）--N（2） bonds first rupture by external stimuli.
