碱金属和重金属叠氮化物的感度和导电性研究

分别用EHCO和DV－X_α方法，计算研究了α－NaN_3、β-NaN_3和AgN_3的能带结构和原子簇电子结构. AgN_3与NaN_3相比：带隙(△Eg)较小、带宽(BW)较大，因而电导率较大. 比较前沿晶体轨道(CO)和前沿分子轨道(MO)的能级、组成及电子在其间的跃迁；预示AgN_3比NaN_3更敏感、更易分解和起爆．还从电子微观层次揭示了金属叠氮化物的导电性和爆炸性之间的联系．

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

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.