YANG Dongfang①;ZHAO Guozheng①;LU Ming②
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.