Density Functional Theory Studies on the High-pressure Behavior of Crystalline 5,7-Dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide

作者：Zhang Rui-Zhou; Li Xiao-Hong^*

来源：Chinese Journal of Structural Chemistry, 2017, 36(10): 1711-1719.

DOI：10.14102/j.cnki.0254-5861.2011-1558

• density functional theory
• 5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide
• band gap
• density of states
• hydrostatic pressure

The structural and electronic properties of the solid 5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide (DNBTDO) under the hydrostatic pressure of 0 similar to 100 GPa were investigated using density functional theory method. The predicted crystal structure with the LDA/CA-PZ functional agrees well with the experimental data at the ambient pressure. The structural results show that the b axis is the most compressible, whereas the a and c axes both have slight variation with pressure. The band gap generally decreases with the increasing pressure, which shows that the DNBTDO molecular crystal undergoes an electronic phase transition from semiconductor to metallic system. Through the analysis of band gap, the title compound is most sensitive at 70 GPa. The density of states analysis indicates that the strong peaks split into some small peaks and become wider under compression, which shows the increase of charge overlap and delocalization among the bonded atoms in the system.

• 出版日期2017-10-15
• 单位河南大学; 南京理工大学