Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

Journal of Chemical Sciences

Dong Xiang¹  Heming Xiao¹  Qiong Wu¹  Zhichao Liu¹  Weihua Zhu1¹ 

[1] Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China$$

关键词: DFT with dispersion-correction (DFT-D);    5-nitramino-3;    4-dinitropyrazole;    hydrostatic pressure;    structures;    optical absorption;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown