Abstract
AbstractThe structural and electronic properties of cage compound 4‐trinitroethyl‐2, 6, 8, 10, 12‐pentanitrohexaazaisowurtzitane (TNE‐CL‐20) were studied by density functional theory to explore the influence of substituents on electron delocalization and hydrostatic compression effects. Results indicate N–NO2 bonds experience more marked weakening effect than that of C–C bonds and the cleavage of C–NO2 bond may trigger the initiation decomposition in gas TNE‐CL‐20. In the case of TNE‐CL‐20 crystal, the increasing pressure leads to the drop in hardness of a‐ and b‐directions are obviously than in c‐direction. The detailed analysis of band structure and density of states reveal that the interactions between electrons are strengthened under high pressure.
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