C6N6H12笼结构、能量性能及热稳定性的理论研究

J. Zhang, G. Chen, X. Gong
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引用次数: 2

摘要

最近的理论研究已经确定碳氮笼是潜在稳定的高能量密度材料。采用密度泛函理论对C6N6H12笼型化合物进行了研究,并与两种相似的常见笼型化合物hexaazaisowurtzitane和cubane进行了比较。对其结构和能能特性进行了研究。稳定性有两种途径:(1)基于相对能量的一种异构体相对于另一种异构体的稳定性;(2)由键断能决定的热稳定性。考虑到稳定性和爆轰性能,两种C6N6H12笼可以作为潜在的高能量密度化合物。
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Theoretical Insight into the Structure, Energetic Property and Thermal Stability of C6N6H12 Cages
Recent theoretical studies have identified carbon-nitrogen cages are potentially stable high energy density materials. Two such C6N6H12 cages were proposed and investigated using the density functional theory comparison with two similar common cage compounds hexaazaisowurtzitane and cubane. The structure and energetic property were researched. Stability is approached in two ways: (1) stability of one isomer versus another based on the relative energy, (2) thermal stability determined by the bond breaking energies. Taking into consideration of the stability and detonation performance, two C6N6H12 cages may be candidate as potential high energy density compounds.
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