Synthetic and Structural Investigation on Conductive Polyacetylene

在发现掺杂聚乙炔的金属导电性后，掺杂诱导导电性的机理仍不清楚。改进合成方法的发明促使我们研究金属聚乙炔的分子结构模型。研究了掺杂聚乙炔的反射光谱，寻找掺杂产生的带电物种的基元激发；研究了高氯酸盐和钾掺杂对紫外光发射光谱的影响；用从头算自洽场分子轨道方法研究了掺杂聚乙炔、极化子、带电孤子和Polson模型化合物的分子结构。用Pariser-Parr-Popple方法研究了带电孤子-反孤子和Polson-反孤子晶格的一维能带结构S。计算结果与掺杂聚乙炔的电学、光学和紫外光电子能谱相吻合。

After the finding of metallic conductivity of doped polyacetylene, the mechanism of electrical conductivity induced by doping is still unknown. Invention of improved synthetic method motivated us to study a molecular structural model for metallic polyacetylene.Reflection spectra of doped polyacetylene have been studied to find elementary excitation of charged species produced by doping.We studied the change of Ultraviolet photoemission spectra by the perchlorate and potassium doping.We studied molecular structures of the model compounds of doped polyacetylene, polaron, charged soliton and polson by the ab initio SCF MO method. The one dimensional energy band structure s of the charged soliton-antisoliton and the polson-antipolson lattices are investigated by Pariser-Parr-Popple method. The calculated results are consistent with the electrical, optical and ultraviolet photoemission spectra of the doped polyacetylene.