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Citation: Xiao He-Ming, Li Yong-Fu, Qian Jian-Jun. A Study on Sensitivity and Conductivity of Alkali and Heavy Metal Azides[J]. Acta Physico-Chimica Sinica, ;1994, 10(03): 235-240. doi: 10.3866/PKU.WHXB19940309 shu

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

1.
Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210014

Received Date: 9 July 1992
Available Online: 15 March 1994

The crystal band structure and cluster's electronic structure of α-NaN_3, β-NaN_3 and AgN_3 have been investigated by using the EHCO and DV-X_α methods, re spectively. The results show that, comparing with NaN_3, AgN_3 has a smaller band gap (△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 AgN_3 with those of NaN_3, it can be predicted that AgN_3 would be more explosively sensitive than NaN_3, i.e. easier to decompose and detonate. The relationship between conductivity and sensitivity has also been elucidated from the view point of electronic levels.
- Metal azides,
- Sensitivity,
- Conductivity,
- EHMO method,
- DV-Xα method
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