title: Theoretical study about the 5-azido-1H-tetrazole and its ion salts.
abstract: Periodic DFT method has been firstly used to calculate the bulk structure, electronic structure, electrical transferring and thermodynamic properties of crystalline 5-azido-1H-tetrazole (HCN₇) and its four different salts. The anion CN₇(-) was included in all of the salts such as ammonium 5-azidotetrazolate ([NH₄](+)[CN₇](-)), hydrazinium 5-azidotetrazolate ([N₂H₅](+)[CN₇](-)), guanidinium 5-azidotetrazolate ([CH₆N₃](+)[CN₇](-) · H₂O) and 1-aminoguanidinium 5- azidotetrazolate ([CH₇N₄](+)[CN₇](-)). The simulation is in reasonable agreement with the experimental results. It is found the salts of HCN₇ are more stable than itself because the band gap of the salts is larger. The density of state shows the p states of them (including HCN₇ and its four salts) have played a very significant role in the reaction.
authors: State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, People's Republic of China.
authors: Kun
authors: K
authors: Wang
authors: Jianguo
authors: J
authors: Zhang
authors: Jing
authors: J
authors: Shang
authors: Tonglai
authors: T
authors: Zhang