Insights into the Decomposition and Polymerization of Cage Energetic Crystal Octanitrocubane under High Pressure:a DFT-D Study

作     者：吴琼 谈玲华 杭祖圣 朱卫华 

作者机构：Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology School of Materials Science and Engineering Nanjing Institute of Technology Institute for Computation in Molecular and Materials Science and Department of Chemistry Nanjing University of Science and Technology 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2017年第36卷第8期

页      面：1232-1242页

核心收录：

学科分类：082604[工学-军事化学与烟火技术] 08[工学] 0826[工学-兵器科学与技术] 

基　　金：Supported by the Science Foundation of Nanjing Institute of Technology(YKJ201507,CKJA201603,ZKJ201402) the Natural Science Foundation of Jiangsu Higher Education Institutions of China(14KJD430002) the Jiangsu Key Laboratory Opening Project of Advanced Structural Materials and Application Technology(ASMA201408) the Youth Natural Science Foundation of Jiangsu Province(BK20130747) 

主　　题：DFT-D ONC high pressure decomposition polymerization 

摘      要：Dispersion-corrected DFT calculations have been performed to study the crystal structure, initial decomposition mechanism, polymerization mechanism, electronic structure and absorption properties of the most powerful CHNO energetic compound octanitrocubane（ONC） under hydrostatic pressure of 0~200 GPa. Our results show that the lattice parameter c is sensitive to van der Waals interactions and the structure is the stiffest in the a direction. ONC decomposes by the breaking of N–O bond in nitro group at 195 GPa. At 200 GPa, ONC decomposes through the breaking of N–O bond in nitro group and polymerizes through the forming of a new C–O covalent bond between a carbon atom in the cage skeleton and one oxygen atom of nitro group in another ONC molecule. ONC becomes more and more sensitive under high pressure and transforms into a metallic phase in the pressure range of 175~200 GPa. ONC also has higher optical activity and wider absorption range under compression.