Ab initio study of the pressure effect on the structural and electronic properties of crystalline hydrogen azide

作者：Fedorov I A^*; Zhuravlev Yu N; Kiseleva E A

来源：Journal of Structural Chemistry, 2016, 57(1): 1-7.

DOI：10.1134/S0022476616010017

• organic azides
• dispersion forces
• density functional theory
• equation of state
• pressure
• electronic structure
• chemical bond
• detonation rate

Within density functional theory with regard to the dispersion interaction the crystal structure parameters of hydrogen azide are determined. The pressure effect on its structural and electronic properties is studied in the range of 0-10 GPa. By means of the Vinet equation of state the bulk modulus of compression is found to be 9.26 GPa. It is shown that with an increase in the pressure molecules approach each other in molecular layers and this is accompanied by an increase in the total electron density contours, which means the principal possibility for polymerization. The external pressure of 10 GPa leads to the broadening of the upper valence energy bands and a decrease in the band gap from 6.14 eV to 5.51 eV.

• 出版日期2016-1