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

    • Keywords

       

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

    • 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.

    • Author Affiliations

       

      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
    • Dates

       
  • Journal of Chemical Sciences | News

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