Synthesis, Crystal Structure and DFT Calculation of Energetic Material Ethylenediamine Diperchlorate (YE)

摘要：

A novel inorganic high explosive Ethylenediamine Diperchlorate (YE) is synthesized. The molecular and crystal structure of Ethylenediamine Diperchlorate (YE) have been determined by XRD. The compound crystallizes in the monoclinic system (space group P21/C) with cell dimensions a=7.7800(16), b=24.788(5), c=10.095(2) (?), β=96.78(3) (°). Band structure and Density of States (DOS) was calculated by Dmol3 method. The first principle tight-binding method within general gradient approximation (GGA) has been used to study the electronic band structure as well as density of states (DOS) and Fermi energy.

作者: MA Peng ZHANG Lin ZHU Shunguan CHEN Houhe

作者单位: School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094,China

会议类型: 国际会议

会议名称: 2011 International Autumn Seminar on Propellants,Explosives and Pyrotechnics(2011国际推进剂、炸药、烟火技术秋季研讨会)

会议地点: 南京

会议语种:英文

页码: 75-80

在线出版日期: 2011-09-20（万方平台首次上网日期，不代表论文的发表时间）