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

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• 作者：DONG XIANG ; QIONG WU ; ZHICHAO LIU ; WEIHUA ZHU ; HEMING XIAO
• 关键词：DFT with dispersion ; correction (DFT ; D) ; 5 ; nitramino ; 3 ; 4 ; dinitropyrazole ; hydrostatic pressure ; structures ; optical absorption
• 刊名：Journal of Chemical Sciences
• 出版年：2015
• 出版时间：October 2015
• 年：2015
• 卷：127
• 期：10
• 页码：1777-1784
• 全文大小：1,279 KB
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• 作者单位：DONG XIANG (1)
  QIONG WU (1)
  ZHICHAO LIU (1)
  WEIHUA ZHU (1)
  HEMING XIAO (1)
  
  1. Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chemistry
  
• 出版者：Springer India
• ISSN：0973-7103

文摘

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.