Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
443703 | Journal of Molecular Graphics and Modelling | 2007 | 5 Pages |
Abstract
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 10 GPa) 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 27.543 eV from 0 to 10 GPa. NTO becomes increasingly conductive or metallic with increasing pressure, while the XRD peaks are shifted to greater angles and the absorption coefficient α(ω) increases.
Related Topics
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Physical and Theoretical Chemistry
Authors
Lina Xu, Guoyong Fang, Xinhua Li, Jixin Yuan, Xingen Hu, Weihua Zhu, Heming Xiao, Guangfu Ji,