摘要
采用密度泛函(DFT)B3LYP方法优化了聚吡咯的单体和低聚物的电子结构,聚合物采用PBC方法和LSDA方法计算了性质特征,全部的优化都采用6-31G*基组计算。找出了单体、低聚体和聚合物电子结构的关系,并对其能带结构与态密度进行了分析与探讨。通过键长、自然键轨道(NBO)的分析表明:随着聚合数目的增大,环与环之间的共轭程度增大;聚合物的能带结构和态密度研究表明,吡咯的低聚体随着聚合数目的增大,能隙逐渐减小,其聚合物的能隙仅有1.79 eV,可以作为潜在的导电聚合物材料。
The molecular structures of polypyrrole （PPY） series including monomer and oligomer were optimized by means of DFT/B3LYP methods.At the same level （LSDA/6-31G＊）,the characteristics of the polymer were calculated by periodic boundary conditions （PBC） method and LSDA method. The relationships between electronic structures of monomer,oligomer and polymer were obtained,and the bond structure and state density were analyzed and discussed.The analysis of bond length and natural bond orbital （NBO） showed that the conjugated degree between rings increased with the increase of aggregation number. The study of the bond structure and state density showed that energy gap gradually decreased with the increase of aggregation number of oligomers of pyrrole. The energy gap of polymer was only 1.79eV, so it could be as a potential conductive polymer material.
出处
《中国西部科技》
2011年第18期18-19,13,共3页
Science and Technology of West China
关键词
PPY
电子结构
导电性
Polypyrrole
Electronic structure
Conductivity
