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| Au原子对并五苯传输性质影响的理论探讨 | |
| 引用本文： | 耿允,吴水星,李海斌,段雨爱,杨国春,苏忠民,廖奕,孙光延.Au原子对并五苯传输性质影响的理论探讨[J].高等学校化学学报,2011,32(8):1819-1824. |
| 作者姓名： | 耿允 吴水星 李海斌 段雨爱 杨国春 苏忠民 廖奕 孙光延 |
| 作者单位： | 1. 东北师范大学化学学院,功能材料化学研究所,长春130024 2. 首都师范大学化学系,北京,100048 3. 延边大学长白山生物功能因子省部共建教育部重点实验室,延吉,133002 |
| 基金项目： | 国家“九七三”计划项目(批准号:2009CB623605); 国家自然科学基金(批准号:20903020,20703008); “长江学者和创新团队发展计划”项目(批准号:IRT0714)资助 |
| 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... |
| 关 键 词： | 并五苯 传输材料 传输性质 密度泛函理论 Marcus理论 |
| 收稿时间： | 2010-12-21 |
Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene |
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| GENG Yun,WU Shui-Xing,LI Hai-Bin,DUAN Yu-Ai,YANG Guo-Chun,SU Zhong-Min,LIAO Yi,SUN Guang-Yan.Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene[J].Chemical Research In Chinese Universities,2011,32(8):1819-1824. | |
| Authors: | GENG Yun WU Shui-Xing LI Hai-Bin DUAN Yu-Ai YANG Guo-Chun SU Zhong-Min LIAO Yi SUN Guang-Yan |
| Affiliation: | GENG Yun1,WU Shui-Xing1,LI Hai-Bin1,DUAN Yu-Ai1,YANG Guo-Chun1,SU Zhong-Min1,LIAO Yi2,SUN Guang-Yan3 (1.Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China,2.Department of Chemistry,Capital Normal University,Beijing 100048,3.Key Laboratory of Natural Resources of the Changbai Mountain & Functional Molecules,Ministry of Education,Yanbian University,Yanji 133002,China) |
| Abstract: | 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 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. |
| Keywords: | Pentacene Transport material Transport property Density functional theory Marcus theory |
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