摘要
首次用推厂的Hückal晶体轨道(EHCO)法计算了叠氮化钾和叠氮化亚铊的能带结构.KN_3的带隙较大(E_g=4.75eV),带宽较小(BW=0.00～0.10eV),TIN_3带隙较小(Eg=1.55～2.42eV),带宽较大(BW=0.29～0.87eV).预示TIN_3比KN_3导电性强.比较前沿轨道之间的能级差(△E)和电子在其间的跃迁性质,表明KN_3比TIN_3钝感.从电子结构层次首次阐明了金属叠氮化物导电性和爆炸性之间的关系.
The crystal banding structure of KN3 and T1N3 have been firstly calculated by using EHCO method. The results show that KN3 has larger band gap (Eg≈4. 75eV) and smaller band width (BW = 0. 00-0. 10 eV) compare with TlN3(Eg=l. 55-2. 42eV, BW = 0. 29 - 0. 37eV). Therefor, it can be theoretically predicted that T1N3 has larger conductivity that KN3. Comparing the energy level difference and electronic transition between the frontier CO's, it is shown that T1N3 is more sensititve than KN3. The relationship between conductivity and explosion of alkali metal azides and heavy metal azides has been firstly elucidated form electronic level.
基金
兵器工业总公司预研基金课题
