Theoretical studies on the structure and properties of DAT/BTNAT cocrystal under high pressure

Abstract

The structural, electronic, and absorption properties of 3,5-diamino-1H-1,2,4-triazole (DAT) and 5,5′-bis(trinitromethyl)-3,3′-azo-1H-1,2,4-triazole (BTNAT) cocrystal under hydrostatic compression of 0–100 GPa were investigated by using periodic density functional theory with dispersion correction (DFT-D). The results indicate that a structural transformation occurred at 25 GPa. The structural transformation makes the positions of the molecules rearrange in the cocrystal and improves the stability and planarity. An analysis of the band gap and density of states indicates that the DAT/BTNAT cocrystal becomes more sensitive under compression. The absorption spectra illustrate that the DAT/BTNAT cocrystal has relatively high optical activity with the increasing pressure. Our work may offer some valuable information for understanding the behavior of energetic cocrystals under high pressure.