Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
J Mol Model. 2013 Jan;19(1):305-14. doi: 10.1007/s00894-012-1547-4. Epub 2012 Aug 14.
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 0-100 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.
采用周期性密度泛函理论，对静水压力为 0-100 GPa 下 1,4-二硝基呋咱并[3,4-b]哌嗪（DNFP）晶体的结构、电子和光学吸收性质进行了详细研究。随着压力的增加，由 LDA 计算得到的晶格常数和晶胞体积逐渐接近由 GGA-PW91 得到的结果。结果表明，DNFP 的结构在 b 方向上比在 a 和 c 轴方向上更硬，这表明晶体的压缩性是各向异性的。随着压力的增加，带隙逐渐减小，这种减小在低压范围内比在高压区域更为明显。态密度分析表明，在压力的影响下，DNFP 中的电子离域逐渐增加。DNFP 在高压下表现出较高的光学活性。随着压力的增加，DNFP 吸收光谱的基吸收区的能带变得更加丰富和强烈。
