Potential High-Energy Pentazolides: HB(N5)3M1∼2(N5)3BH (M = Be, Mg, Ca, Zn, and Cd)

被引：3

作者：

Xu, Yu ^{[1
]}

Zhao, Fengjuan ^{[1
]}

Zhang, Yan ^{[1
]}

Gu, Yulong ^{[1
]}

Liu, Tongxiang ^{[1
]}

Cui, Jian ^{[1
]}

机构：

[1] Minzu Univ China, Inst Chinese Minor Tradit Med, Beijing 100081, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 06期

关键词：

DFT; pentazolide; HEDM; DISSOCIATION PATHWAYS; KINETIC STABILITY; ALL-NITROGEN; METAL; ANION; CHEMISTRY; CAGES; BOND; APPROXIMATION; DECOMPOSITION;

D O I：

10.1002/qua.22169

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

HB(N-5)(3)M-1 similar to 2(N-5)(3)BH (M = Be, Mg, Ca, Zn, and Cd) have been investigated as potential high-energy density materials in this article by means of density functional theory. They are all of high-energy content and show kinetic stability as to the breakup of N-5 ring, especially HB(N-5)(3)Mg(N-5)(3)BH. The M-N bondings in the mononuclear compounds are stronger than those in the corresponding dinuclear ones, except in the Be analogues. Furthermore, except HB(N-5)(3)Zn-2(N-5)(3)BH, all the dinuclear compounds are shown to be energetically stable with respect to disproportionation. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1235-1244, 2010

引用

页码：1235 / 1244

页数：10

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