A Study on Sensitivity and Conductivity of Alkali and Heavy Metal Azides

The crystal band structure and cluster's electronic structure and cluster's electronic structure of alpha NaN3, beta-NaN3 and AgN3 have been investigated by using the EHCO and DV-X-a methods, respectively. The results show that, comparing the NaN3, AgN3 has a smaller band gap (Delta E-g) and a larger band width (BW) and thus has conductivity higher than NaN3. Based on comparison of the energy levels and compositions as well as the electron transitions between frontier crystal orbitals (CO) and frontier molecular orbitals(MO) of AgN3 with those of NaN3, it can be predicted that AgN3 would be more explosively sensitive than NaN3, i.e. easier to decompose and detonate. The relationship between conductivity and sensitivity has also been elucidated from the view point of electronic levels.