First-Principle Studies on the Pressure-Induced Structural Changes in Energetic Ionic Salt 3-Azido-1,2,4-triazolium Nitrate Crystal

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• 作者：Yan Liu ; Li Zhang ; Guixiang Wang ; Lianjun Wang ; Xuedong Gong
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：August 2, 2012
• 年：2012
• 卷：116
• 期：30
• 页码：16144-16153
• 全文大小：687K
• 年卷期：v.116,no.30(August 2, 2012)
• ISSN：1932-7455

文摘

Periodic first-principle calculations have been performed to study the effect of high pressure on the geometrical and electronic structures of the energetic ionic salt 3-azido-1,2,4-triazolium nitrate (ATAN) under hydrostatic pressure of 0鈥?00 GPa. The local density approximation with CA-PZ functional has been adopted because the crystal structure optimized with it agrees better with the experimental results than with other functionals at the ambient pressure. When the hydrostatic compression is exerted upon the ATAN crystal, the unit cell parameters, density, total energy, interatomic distances, bond angles, atom charges, bond populations, band structure, and density of states of ATAN crystal change regularly with the increase in pressure except at 200 GPa where the structural transformations occur. Although the azido group bends gradually and slowly to form a five-membered tetrazole ring, the H atom in the adjacent cation transfer to the terminal N atom of the azido group and a new covalent bond forms at 200 GPa; thus, the azide鈥搕etrazole ring鈥揷hain transformation has not completely been realized even under the higher pressure owing to this new covalent bond.