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中文摘要：
在密度泛函理论框架下,结合Marcus理论,重点讨论了并五苯-Au体系4种异构体的传输性质,分别从分子内重组能、转移积分和空穴传输速率3个方面研究了Au原子的引入对并五苯传输性质的影响.计算结果表明,Au原子的引入使并五苯的重组能的主要贡献由C-C单双键的伸缩振动转变为Au原子与并五苯之间的拉伸振动,并且这种拉伸振动随着Au原子位置从中心到边缘逐渐加强.此外,Au原子的引入对分子间的转移积分也产生了一定的影响,造成了相对小的转移积分值,应为分子构型和轨道分布两方面共同作用的结果.
英文摘要：
As a well-known hole-transporting material,pentacene has been widely and intensively investigated.Here,the influence of introduction of gold atom on the hole transport property of pentacene was investigated by combining density functional theory（DFT） with Marcus theory,focusing on intramolecular reorganization energy,intermolecular transfer integral and hole hopping rate.The results show that the main contributions to λ transits from the stretching of C-C bonds to the stretching of Au-pentacene with Au introduced,and that this transition becomes increasingly intense when the Au atom is near the edge of pentacene.As for transfer integral,the introduction of Au atom results in the decrease of its value arising from the effect of both the geometries and character of frontier orbitals.
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