高等学校化学学报2011，Vol.32Issue(8)：1819-1824,6.
Au原子对并五苯传输性质影响的理论探讨
Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene
摘要
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 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 A 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.关键词
并五苯/传输材料/传输性质/密度泛函理论/Marcus理论Key words
Pentacene/ Transport material/ Transport property/ Density functional theory/ Marcus theory分类
化学引用本文复制引用
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):1819-1824,6.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)及“长江学者和创新团队发展计划”项目(批准号:IRT0714)资助. （批准号:2009CB623605）
