Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

摘要

Using dispersion corrected density functional theory,we systematically examined the pressure effect on crystal structure,cell volume,and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) to understand its extraordinary chemical stability.Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure.Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated.The observed strong coupling between NH2 groups and NO2 groups with increasing pressure,which is considered to have a tendency of energy transfer with these vibrational modes,was analyzed.The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH2 groups.Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.