Click here to view fulltext PDF

Permanent link:
https://www.ias.ac.in/article/fulltext/jcsc/127/10/1777-1784

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

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.

Dong Xiang¹ Qiong Wu¹ Zhichao Liu¹ Weihua Zhu¹ Heming Xiao¹

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

Published

October 2015

Manuscript received

30 May 2015

Manuscript revised

3 July 2015

Accepted

15 July 2015