First-principles calculations of the physical properties of bis(guanidinium)5,5'-azotetrazolate(GZT)under high pressure
Bis(guanidinium)5,5'-azotetrazolate(GZT)belongs to azotetrazole nonmetallic energetic salts,GZT has good detonation performance and low sensitivity.At present,the research on GZT mainly focused on the state of normal temperature and pressure,the properties of GZT under high pressure need further study and anal-ysis.In this paper,based on density functional theory,the structural stability,electronic structure and hydrogen bond interactions of GZT under 0～50 GPa pressure are studied by using the first principle calculation method.Crystal structure analysis results show that GZT has no structural transformation within this pressure range,and its structure is easy to be compressed along x-axis direction due to the sparse distribution of hydrogen bonds in this direction.The bond lengths of chemical bonds in GZT decrease with the increasing pressure,among which C1-N1 bond is the longest and the most affected by pressure,which may be the most unstable chemical bond in GZT structure.Analysis of the electronic structure show that GZT belongs to indirect band gap compound,the band gap decreases monotonically with the increase of pressure,and the sensitivity increases under pressure.The results of hydrogen bond interactions show that hydrogen bond of N-H N type occupies a dominant position in the structure of GZT,and hydrogen bonds are mainly distributed along the yz plane and very rarely along the x axis.With the increase of pressure,the range of hydrogen bond interactions is enlarged and the distances are shortened,and the short-range intermolecular forces increase.
GZTFirst-principlesPressureElectronic structureHydrogen bond
万方数据
维普
