First-principles study of pressure effects on structural and absorption properties of crystalline 5-methyl-1H-tetrazole

• 1、School of Chemical Engineering, Nanjing University of Science and Technology

Abstract：A detailed study of the structural, electronic, and absorption properties of crystalline crystalline 5-methyl-1H-tetrazole under hydrostatic pressure of 0-100 GPa was performed with density functional theory. The results show that the structure is much stiffer in the c direction than along the a and b axes, showing that the compressibility of 5-methyl-1H-tetrazole crystal is anisotropic. As the pressure increases, the band gap gradually decreases; moreover, the gap reduction is more pronounced in the low-pressure range compared to the high-pressure region. An analysis of density of states shows that the electronic delocalization in 5-methyl-1H-tetrazole gradually increases under the influence of pressure. An understanding of the stabilities of 5-methyl-1H-tetrazole under compression based on the electronic structure shows that an applied pressure increases the impact sensitivity of 5-methyl-1H-tetrazole to detonation initiation. As the pressure increases, 5-methyl-1H-tetrazole has relatively high optical activity. The absorption spectra of 5-methyl-1H-tetrazole at high pressure display a few, strong bands in the fundamental absorption region.

keywords： Periodic density functional theory 5-Methyl-1H-tetrazole Hydrostatic pressure Density of states Absorption spectra Band gaps

点击查看论文中文信息

点击收起