中文摘要：

采用密度泛函DFT/B3 LYP方法对实验制备的高迁移率有机纳米线-烷基双脲键取代聚苯撑乙烯齐聚物（OUPV）的微观结构进行研究,分别计算单分子结构、二聚体分子间距离及三聚体的整体优化等,并采用ZINDO 和TD-DFT 方法分别计算单分子和聚集体结构的吸收光谱。结果表明,OUPV 分子间可形成被氢键互锁的“面对面”π-π堆积排列结构,构成有利于载流子传输的通道,在形成固体时,由于该方向的分子间作用力较强,因此体系易于生长为一维有机纳米线。计算结果与实验数据相符。

英文摘要：

The microstructures of organic nanowires with a high mobility,a kind of PPV oligomer substituted by bisurea with alkyl chain （OUPV）,were investigated computationally on the basis of monomer,dimer and trimer via DFT/B3LYP method.Then the absorption spectra of the single molecule and the aggregate state were calculated at the level of ZINDO and TD-DFT.The results indicate that the intermolecular array of OUPV was attribuled to hydrogen bond interlocked “face-to-face”π-πstacking,forming the channels for highly-efficient carriers transfer.Owing to the strong hydrogen bonding interaction,the one-dimensional organic nanowires preferentially grew along this direction.The calculated results agree well with the experimental data and phenomena.