HB(N5)3M(M=Li,Na,K,and Rb):A new kind of pentazolides as HEDMs

作     者：Jian Cui a,Yan Zhang a,Fengjuan Zhao a,Jing Yang b,Gangyi Shen a,Yu Xu a,a Chinese Minority Traditional Medical Center,College of Live and Environmental Sciences,Central University for Nationalities,Beijing 100081,China b Department of Chemistry,Tangshan Teacher’s College,Tangshan 063000,China 

作者机构：[a]Chinese Minority Traditional Medical Center College of Live and Environmental Sciences Central University for Nationalities Beijing 100081 China [b]Department of Chemistry Tangshan Teacher’s College Tangshan 063000 China 

出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))

年 卷 期：2009年第19卷第1期

页      面：41-45页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：supported by the project of State Administration of Foreign Expert Affairs (20080308001) the Scientific Research Foundation of Tangshan Teacher’s college(07A05) the Research Foundation of Education Bureau of Hebei Province (Z2007204) in People’s Republic of China 

主　　题：DFT Pentazolide HEDM 

摘      要：HB(N5)3M(M=Li,Na,K,and Rb) have been investigated as potential high-energy density materials in the present paper by means of density functional *** all show kinetic stabilities as to the breakup of N5 *** kinetic stabilities decrease in the order of Li,Na,K,and *** to HB(N5)3K and HB(N5)3Rb,HB(N5)3Li and HB(N5)3Na have higher transition state barriers and are of significantly higher energy content,and thus they are suggested to be more practical and suitable as potential high-energy density materials.