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.

通过密度泛函理论（DFT）和密度泛函紧密结合（DFTB）方法研究了一系列三氨基三硝基苯（TATB）纳米粒子（NPs）的能量，电子特性和振动特性。比较了不同TATB NP的表面能，升华焓和熔点。NP中与表面有关的电子态使能隙变窄，并在表面提供了活性位点。仔细比较了TATB NP与气相和固相TATB的振动特性。讨论了TATB NP中表面分子与初始分解之间的相关性。我们的结果为深入了解纳米炸药在原子和电子水平上的高活性提供了深刻的见解。