Comparative DFT-D studies on structural and absorption properties of crystalline 3,3′-dinitroamino-4,4′-azoxyfurazan, 3,3′-dinitro-4,4′-azoxyfurazan, and 3,4-bis(3-nitrofurazan-4-yl)furoxan under high pressures

Abstract

The structural, electronic, and absorption properties of crystalline 3,3′-dinitroamino-4,4′-azoxyfurazan (DNOAAF), 3,3′-dinitro-4,4′-azoxyfurazan (DNOAF), and 3,4-bis(3-nitrofurazan-4-yl)furoxan (BNTF) under hydrostatic compression of 0–190 GPa have been comparatively studied using density functional theory with dispersion corrections. Their crystal structures were relaxed using three types of vdW corrections such as the PBE-G06, PBE-TS, and PW91-OBS functionals at ambient conditions. The results indicate that PBE-G06 is the best functional for studying them. The compression ratios show that DNOAAF is stiffer than the other two at high pressures. An analysis of the band gaps and density of states indicates that they become more and more sensitive under compression. In the range of 0–120 GPa, BNTF is the most unstable. However, in the range of 120–190 GPa, DNOAF becomes the more unstable. The three crystals have higher optical activity at high pressures, and moreover, applied pressures change their optical adsorption activity order.