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分别用EHCO和DV－Xα方法，计算研究了α－NaN3、β-NaN3和AgN3的能带结构和原子簇电子结构.AgN3与NaN3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AgN3比NaN3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．
The energy band structures and cluster electronic structures of α-NaN3, β-NaN3 and AgN3 were calculated by EHCO and DV-Xα methods respectively. Compared with NaN3, the band gap △ Eg was smaller, Larger and thus higher conductivity.The energy level, composition and electron transition in the frontier orbital (CO) and frontier molecular orbitals (MO) are compared. It is indicated that AgN3 is more sensitive than NaN3 and easier to decompose and detonate. Also from the electronic microscopic level reveals the metal azide conductive and explosive connection.