聚磷链和聚氮链的自洽场晶体轨道研究

Self-consistent Crystal Orbital Study on Polyphosphorus and Polynitrogen Chains

利用自治场全略微分重叠晶体轨道方法 (SCF CNDO/ 2 -CO)对聚磷链和聚氮链的各种可能构型的稳定性、能带结构和电子特性进行了研究 .结果表明 ,本征聚磷链为半导体 。

SCF CNDO/2 CO method is used to study the band structures and electronic properties of one dimensional polyphosphorus and polynitrogen chains(including the corresponding protonated chains). The polyphosphorus chains are expected to be semiconductors, but insulators for the polynitrogen chains. This prospect can not be changed by means of protonation for the corresponding chains. Since the lowest unoccupied bandwidth(LUBW) is much wider than the highest occupied bandwidth(HOBW) for the polyphosphorus chain, the mobility of electrons in LU band is much higher than that of holes in HO band. The conduction of the polyphosphorus chain should mainly depend on the conducting electrons in LU band. From a view of semiconductor materials, the polyphosphorus chain is favorable to form n type semiconductor with doping of donators.