Structure and electronic properties of 3,3′-diamino-4,4′-azo-1,2,4-triazole nitrate and perchlorate

Based on density functional theory with regard to the dispersion interaction the crystal structure and electronic properties of C4H8N12O6 and C4H8N10Cl2O8 are studied. Atomic structural parameters, bond populations, atomic charges, energy and spatial electron distributions are calculated. Differences in the studied characteristics caused by the non-equivalence of atoms are shown. A partially covalent nature of anion-cation bonds is revealed. The cationic nature of the lower unoccupied states is established, which results in a small band gap of ~1.7 eV as compared to other nitrates and perchlorates.