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

被引：10

作者：

Cui, Jian ^{[1
]}

Zhang, Yan ^{[1
]}

Zhao, Fengjuan ^{[1
]}

Yang, Jing ^{[2
]}

Shen, Gangyi ^{[1
]}

Xu, Yu ^{[1
]}

机构：

[1] Cent Univ Nationalities, Coll Live & Environm Sci, Chinese Minor Tradit Med Ctr, Beijing 100081, Peoples R China

[2] Tangshan Teachers Coll, Dept Chem, Tangshan 063000, Peoples R China

来源：

PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL | 2009年 / 19卷 / 01期

关键词：

DFT; Pentazolide; HEDM; CORRELATION-ENERGY; KINETIC STABILITY; NITROGEN; METAL; ANION; CAGES; APPROXIMATION; DECOMPOSITION; CHEMISTRY; N-5(-);

D O I：

10.1016/j.pnsc.2008.06.010

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

HB(N-5)(3)M (M = Li, Na, K, and Rb) have been investigated as potential high-energy density materials in the present paper by means of density functional theory. They all show kinetic stabilities as to the breakup of N-5 ring. Their kinetic stabilities decrease in the order of Li, Na, K, and Rb. Compared to HB(N-5)(3)K and HB(N-5)(3)Rb, HB(N-5)(3)Li and HB(N-5)(3)Na 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. (C) 2008 National Natural Science Foundation of China and Chinese Academy of Sciences. Published by Elsevier Limited and Science in China Press. All rights reserved.

引用

页码：41 / 45

页数：5

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