【作者】 王昆； 张建国； 殷昕； 吴金婷；

【Author】 Wang Kun,Zhang Jian-guo,Yin Xin,Wu Jin-ting (State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081 P.R.China)

【机构】 北京理工大学爆炸科学与技术国家重点实验室；

【摘要】 现代多氮含能化合物的研究主要目标集中在能够同时满足高密度,高能量且绿色环保的化合物结构制备与研究。本文通过第一性原理的平面波赝势方法对一种连五氮(N5)化合物——6,8-二甲基四唑并三氮进行了的周期性结构进行了研究,确定了该类化合物的最适研究方法,并深入讨论了该目标化合物的电子结构和密度,并预测了该化合物的反应活性位点。更多还原

【Abstract】 High density,high energy and environment friendly energetic materials have been studied worldwide especially in the materials with high-contented nitrogen.In this article,a novel N5 compound,6,8-dimethyl-tetrazole[1,5-b][1,2,4]triazepine,has been studied by plane-wave pseudo-potential method of the first principle.From the simulation,the most appropriate method has been decided and the relative structure and electronic properties also have been studied.The most active point of the compound has been predicted as well.更多还原