Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-Trinitroimidazole

In this work, in order to explore the regulation effect of external electric field (EEF) on various properties of 1methyl-2,4,5-trinitroimidazole (MTNI), density functional theory (DFT) was used to investigate the molecular structure, electronic structure, frontier molecular orbital (FMO) and ultraviolet-visible (UV-Vis) spectroscopy of MTNI under EEF. The results show that: (1) EEF significantly affects the geometric and electronic structure of MTNI, which in turn affects the sensitivity of MTNI. (2) When the EEF in the positive direction increases, the energy gap of MTNI decreases significantly and the total density of states (TDOS) turns to be dominated by the nitro groups. (3) EEF makes MTNI appear new absorption peak in visible light region and thus makes the MTNI display color. The generation of new absorption peaks is also dominated by the nitro groups. We also carefully analyzed how EEF deforms structure of the MTNI from the perspective of atomic forces and decomposition of energy variation.

Automated summary

In this study, the regulation effect of external electric field (EEF) on the properties of MTNI was explored using DFT. It was found that EEF significantly affects the geometric and electronic structure of MTNI, thereby influencing its sensitivity. Increasing EEF in the positive direction leads to a decrease in the energy gap of MTNI, with the total density of states dominated by the nitro groups. EEF also results in the appearance of new absorption peaks in the visible light region for MTNI.