| High Pressure Behavior of 4-Amino-3,7-dinitrotriazolo-［5,1,c］ ［1,2,4］triazine Crystal: a DFT Investigation |
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| 引用本文： | YANG Dongfang①,ZHAO Guozheng①,LU Ming②.High Pressure Behavior of 4-Amino-3,7-dinitrotriazolo-［5,1,c］ ［1,2,4］triazine Crystal: a DFT Investigation[J].爆破器材,2019,48(3):1-6，12. |
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| 作者姓名： | YANG Dongfang① ZHAO Guozheng① LU Ming② |
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| 作者单位： | ①Modern College of Humanities and Sciences of Shanxi Normal University (Shanxi Linfen, 041000) ②School of Chemical Engineering, Nanjing University of Science & Technology (Jiangsu Nanjing, 210094) |
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| 摘 要： | The effect of external pressure on 4-amino-3,7-dinitrotriazolo-［5,1,c］［1,2,4］ triazine (ADT) crystal in the pressure range of 0-130 GPa was investigated by the density functional theory (DFT) periodic calculation with LDA/CA-PZ function. With the increasing pressure, the volume of ADT crystal decreases while the energy increases. The topological analysis shows that the energy of hydrogen bonds increases as the pressure increases. At 81 GPa, hydrogen bonding between atoms O2 and H5 converts into covalent interaction. And the covalent interaction is formed between atoms N4 and H6. At 82 GPa, the interaction between atoms O2 and H5, N4 and H6 become hydrogen bonding. At 92 GPa, H6…N4 turns into a covalent bond, and there is s covalence interaction between the two atoms. The band gap decreases first and then increases with the increasing pressure.
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| 关 键 词： | high pressure ADT crystal DFT structure |
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