Potential High-Energy Pentazolides: HB(N-5)(3)M-1 similar to 2(N-5)(3)BH (M = Be, Mg, Ca, Zn, and Cd)

作者：Xu Yu^*; Zhao Fengjuan; Zhang Yan; Gu Yulong; Liu Tongxiang; Cui Jian

来源：International Journal of Quantum Chemistry, 2010, 110(6): 1235-1244.

DOI：10.1002/qua.22169

• DFT
• pentazolide
• HEDM

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.

• 出版日期2010-5
• 单位中央民族大学