分子内无序和分子间电子相互作用对聚对苯撑乙烯（PPV）电子结构的影响
Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV)
摘要：
研究了聚对苯乙炔（PPV）低聚物分子内构象无序和分子间电子相互作用对无序团簇电子结构的影响。经典分子动力学用于确定可能的分子几何形状，第一原理密度泛函理论（DFT）计算用于确定电子结构。分子内和分子间的影响解开密集包装的低聚物集群与那些孤立的低聚物具有相同的分子内几何形状的合奏的对比结果。我们发现电子陷阱态主要是由分子内的组态无序引起的，而空穴陷阱态主要是由分子间的电子相互作用引起的。
英文摘要：
We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene vinylene (PPV) oligomers. Classical molecular dynamics is used to determine probable molecular geometries, and first-principle density functional theory (DFT) calculations are used to determine electronic structure. Intra-molecular and inter-molecular effects are disentangled by contrasting results for densely packed oligomer clusters with those for ensembles of isolated oligomers with the same intra-molecular geometries. We find that electron trap states are induced primarily by intra-molecular configuration disorder, while the hole trap states are generated primarily from inter-molecular electronic interactions.
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