Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine
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- 作者：Wentao Wang (1)
Weihua Zhu (1) (2)
Jinshan Li (3)
Bibo Cheng (3)
Heming Xiao (1) - 关键词：Density functional theory ; 1 ; 4 ; Dinitrofurazano[3 ; 4 ; b]piperazine ; Hydrostatic pressure ; Band gap ; Absorption properties
- 刊名：Journal of Molecular Modeling
- 出版年：2013
- 出版时间：January 2013
- 年：2013
- 卷：19
- 期：1
- 页码：305-314
- 全文大小：944KB
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Weihua Zhu (1) (2)
Jinshan Li (3)
Bibo Cheng (3)
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
2. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, China
3. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, China - ISSN：0948-5023
文摘
A detailed study of the structural, electronic, and optical absorption properties of crystalline 1,4-dinitrofurazano[3,4-b]piperazine (DNFP) under hydrostatic pressures of 0-00?GPa was performed using periodic density functional theory. As the pressure increases, the lattice constants and cell volumes calculated by LDA gradually approach those obtained by GGA-PW91. It was found that the structure of DNFP is much stiffer in the b direction than along the a and c axes, indicating that the compressibility of the crystal is anisotropic. As the pressure increases, the band gap gradually decreases, and this decrease is more pronounced in the low-pressure range than in the high-pressure region. An analysis of the density of states showed that the electronic delocalization in DNFP gradually increases under the influence of pressure. DNFP exhibits relatively high optical activity at high pressure. As the pressure increases, the bands in the fundamental absorption region of the absorption spectrum of DNFP become more numerous and intense.