高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (8): 1819.

• 研究论文 • 上一篇    下一篇

Au原子对并五苯传输性质影响的理论探讨

耿允1,吴水星1,李海斌1,段雨爱1,杨国春1,苏忠民1,廖奕2,孙光延3   

  1. 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
  • 收稿日期:2010-12-21 修回日期:2011-03-26 出版日期:2011-08-10 发布日期:2011-07-19
  • 通讯作者: 苏忠民;廖奕 E-mail:zmsu@nenu.edu.cn;liaoy271@nenu.edu.cn
  • 基金资助:

    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)及“长江学者和创新团队发展计划”项目(批准号: IRT0714)资助.

Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene

GENG Yun1, WU Shui-Xing1, LI Hai-Bin1, DUAN Yu-Ai1, YANG Guo-Chun1, SU Zhong-Min1*, LIAO Yi2*, SUN Guang-Yan3   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Department of Chemistry, Capital Normal University, Beijing 100048, China;
    3. Key Laboratory of Natural Resources of the Changbai Mountain & Functional Molecules, Ministry of Education,  Yanbian University, Yanji 133002, China
  • Received:2010-12-21 Revised:2011-03-26 Online:2011-08-10 Published:2011-07-19
  • Contact: SU Zhong-Min;LIAO Yi E-mail:zmsu@nenu.edu.cn;liaoy271@nenu.edu.cn
  • Supported by:

    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)及“长江学者和创新团队发展计划”项目(批准号: IRT0714)资助.

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被引次数

5

摘要： 并五苯作为典型的空穴传输材料一直是人们研究的热点. 本文在密度泛函理论框架下结合Marcus理论重点讨论了并五苯-Au体系四种异构体的传输性质，从分子内重组能、转移积分和空穴传输速率三个角度研究了Au原子的引入对并五苯传输性质的影响. 计算结果显示，Au原子的引入使并五苯的重组能贡献主要由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，分析得出是由分子构型和轨道分布两方面共同作用的结果.

关键词: 并五苯, 传输材料, 传输性质, 密度泛函理论, Marcus理论

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.

Key words: Pentacene, Transport material, Transport property, Density functional theory, Marcus theory

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