Abstract
Periodic density functional theory with dispersion correction (DFT-D) was used to study the structural, electronic, and absorption properties of crystalline 5-nitramino-3, 4-dinitropyrazole (NADNP) under hydrostatic compression of 0-140 GPa. The results indicate that the PBE-G06 is the best functional for studying NADNP. As the pressure increases, the lattice of parameters, band gap, density of states and absorption spectra change regularly except for 126 GPa, where NADNP begins to decompose and form a new bond. An analysis of the band gap and density of states indicates that NADNP becomes more and more sensitive under compression. The absorption spectra show that NADNP has relatively high optical activity with increasing pressure.
The compression ratios of the relaxed lattice constants (a, b, c) of 5-nitramino-3,4-dinitropyrazole gradually increase in the pressure range of 0-140 GPa.
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Acknowledgements
This work was supported by the National Natural Science Foundation of China (Grant No. 21273115) and A Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.
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XIANG, D., WU, Q., LIU, Z. et al. Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole. J Chem Sci 127, 1777–1784 (2015). https://doi.org/10.1007/s12039-015-0938-3
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DOI: https://doi.org/10.1007/s12039-015-0938-3