【摘要】 采用量子化学晶体轨道ＣＮＤＯ／ ２ 方法，在考虑聚并苯链间作用的基础上对聚并苯双链模型的电子结构进行计算和讨论．结果表明：聚并苯链处于不同相对位置的链间作用对聚并苯的电荷分布规律及能带结构均有一定影响，位置不同，影响不同．从聚并苯的能带结构可以得出：聚并苯是有较小能隙、良好本征导电性能的半导体材料，考虑链间作用，对能带结构特征未有大的改变，能隙等值略有修正，导电能力有所加强．利用此模型讨论，更接近于晶体的真实结构，对进行聚并苯导电材料的性能改进将有一定帮助．更多还原

【Abstract】 The electric structures of double-chain on Polyacene Semiconductor(PAS) were studied by quantum chemistry crystal orbital CNDO/ 2 method. The results indicate that: The inter-chain action has certain effect on the charge distribution and energy band structure of PAS, and the effect is different as the chains relative sits are different. PAS is a semiconductor material with quite small band gap and good pristine electric conductivity. When the inter-chain action is considered, the band structures do not change a lot, the band gap are modified and the capacity of electric conductivity increase. So these models are similar the real structures of crystal ,and the properties of PAS will be improved.更多还原