DFT study on the structures and properties of 3-nitro-1,2,4-triazol-5-one crystals at high pressure.
The geometries, lattice parameters, electronic structures, XRD spectra and optical properties of the 3-nitro-1,2,4-triazol-5-one (NTO) crystals at high pressure (2, 4, 6, 8 and 10GPa) have been studied using density functional theory within the generalized gradient approximation implemented using ultrasoft pseudo-potentials. The computational results show that with increasing pressure, the NTO lattice parameters and hydrogen bonds lengths rapidly decrease and the geometries change very little. The total energy increases by approximately 27.543eV from 0 to 10GPa. NTO becomes increasingly conductive or metallic with increasing pressure, while the XRD peaks are shifted to greater angles and the absorption coefficient alpha(omega) increases.
Xu
Lina
L
School of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325035, PR China.
Fang
Guoyong
G
Li
Xinhua
X
Yuan
Jixin
J
Hu
Xingen
X
Zhu
Weihua
W
Xiao
Heming
H
Ji
Guangfu
G
D003460:Crystallization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D015394:Molecular Structure; D009574:Nitro Compounds / Q000737:chemistry*; D011312:Pressure; D014230:Triazoles / Q000737:chemistry*
C505897:3-nitro-1,2,4-triazol-5-one; D009574:Nitro Compounds; D014230:Triazoles