Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

作     者：苏艳 范俊宇 郑朝阳 赵纪军 宋华杰 Yan Su1, Junyu Fan1, Zhaoyang Zheng2, Jijun Zhao1, and Huajie Song3

作者机构：Key Laboratory of Materials Modification by Laser Electron and Ion Beams Dalian University of Technology Ministry of Education Dalian 116024 China National Key Laboratory of Shock Wave and Detonation Physics Institute of Fluid Physics Chinese Academy of Engineering Physics Mianyang 621900 China Beijing Institute of Applied Physics and Computational Mathematics Beijing 100088 China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2018年第27卷第5期

页      面：83-90页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 

基　　金：Project supported by the Science Challenge Project of China(Grant No.TZ2016001) the National Natural Science Foundation of China(Grant Nos.11674046and 11372053) the Fundamental Research Funds for the Central Universities of China(Grant No.DUT17GF203) the Opening Project of State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,China(Grant No.KFJJ16-01M) the Supercomputing Center of Dalian University of Technology,China 

主　　题：1 3 5-triamino-2 4 6-trinitrobenzene high-pressure behavior molecular conformation Raman spectra 

摘      要：Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene（TATB） to understand its extraordinary chemical stability. Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure. Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were *** observed strong coupling between NH_2 groups and NO_2 groups with increasing pressure, which is considered to have a tendency of energy transfer with these vibrational modes, was analyzed. The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH_2 groups. Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.