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

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• 作者：Jian Cui ; Yan Zhang ; Fengjuan Zhao ; Jing Yang ; Gangyi Shen ; Yu Xu
• 关键词：DFT ; Pentazolide ; HEDM
• 刊名：Progress in Natural Science
• 出版年：2009
• 出版时间：10 January 2009
• 年：2009
• 卷：19
• 期：1
• 页码：41-45
• 全文大小：310 K

文摘

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 theory. They all show kinetic stabilities as to the breakup of N₅ ring. Their kinetic stabilities decrease in the order of Li, Na, K, and Rb. Compared 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.