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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Wang K,Zhang J,Shang J,Zhang Tdoi
10.1007/s00894-013-1788-xsubject
Has Abstractpub_date
2013-06-01 00:00:00pages
2383-9issue
6eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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