Theorectical Studies on Surface-Induced Energetic, Electronic, and Vibrational Properties of Triamino-trinitrobenzene Nanoparticles

Abstract

The energetics, electronic features, and vibrational properties of a series of triamino-trinitrobenzene (TATB) nanoparticles (NPs) were investigated by density functional theory (DFT) with density functional tight binding (DFTB) methods. The surface energies, enthalpy of sublimation, and melt point for different TATB NPs were compared. The surface-related electronic states in the NPs narrower the energy gap and provide the active sites at surfaces. The vibrational properties of the TATB NPs were carefully compared with those of the gaseous and solid phase TATB. The correlation between the surface molecules in the TATB NPs and initial decomposition was discussed. Our results provide insights into the comprehensive understandings of high activity of nano explosives at the atomic and electronic levels.