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

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: ε=-39.686Eg+141.66 (R²=0.929). It is also found that the surface with more -Q_NO2 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.