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Theoretical study on the effect of different surfaces on structure, excess energy, electronic structure and impact sensitivity in 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane
Surface Science ( IF 1.9 ) Pub Date : 2020-10-01 , DOI: 10.1016/j.susc.2020.121650
Wei-Hong Liu , Wei Zeng , Han Qin , Yun-Dan Gan , Fu-Sheng Liu , Bin Tang , Qi-Jun Liu

Abstract The structure, excess energy, electronic properties and impact sensitivity of different surfaces in β-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane have been systematically investigated on the basis of first-principles calculations. The N-N bond lengths and bond populations of each molecule are obtained, and the relationship among impact sensitivity, average bond length and the average bond population of the N-N bond is discussed. There is a general tendency for area percentage to increase as excess energy becomes larger. The relationship between the excess energy and band gap can be expressed as: e=-39.686Eg+141.66 (R2=0.929). It is also found that the surface with more -QNO2 and less excess energy will be insensitive. Excess energy is an important parameter that can be used to effectively assess the impact sensitivity of different surfaces in β-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane.

中文翻译:

不同表面对1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷结构、过剩能量、电子结构和冲击敏感性影响的理论研究

摘要 基于第一性原理计算,系统研究了β-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷中不同表面的结构、过剩能量、电子性质和冲击敏感性。得到了每个分子的NN键长和键数,讨论了NN键的冲击灵敏度、平均键长和平均键数之间的关系。随着多余能量变大,面积百分比有增加的一般趋势。过剩能量与带隙的关系可以表示为:e=-39.686Eg+141.66 (R2=0.929)。还发现具有更多-QNO2和更少多余能量的表面将是不敏感的。
更新日期:2020-10-01
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