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外场作用下蒽分子的激发特性研究
引用本文:徐国亮,袁伟,耿振铎,刘培,张琳,张现周,刘玉芳.外场作用下蒽分子的激发特性研究[J].物理学报,2013,62(7):73104-073104.
作者姓名:徐国亮  袁伟  耿振铎  刘培  张琳  张现周  刘玉芳
作者单位:河南师范大学物理与电子工程学院, 新乡 453007
基金项目:国家自然科学基金(批准号: 11274095)、河南省基础与前沿技术研究计划(批准号: 122300410109)、河南省高校青年骨干教师资助计划(批准号: 2009GGJS-044)、 河南省教育厅基础研究计划(批准号: 13A140550)和河南师范大学国家级科研项目培育基金(批准号: 2010PL02)资助的课题.
摘    要:蒽(anthracene)具有良好的热稳定性以及较高的荧光量子产率的优点, 是最早用于研究有机发光器件(organic light-emitting device, OLED)的材料之一. 在本文中, 主要利用量子化学方法研究了不同外电场对蒽分子激发特性的影响规律. 首先采用密度泛函理论(density functional theory, DFT)在6-311G(d, p)基组水平上对蒽分子基态结构进行优化, 基于稳定基态结构, 利用含时密度泛函(time-dependent density functional theory, TDDFT)以及同一基组水平, 计算出蒽分子的前十个激发态的激发能、跃迁偶极矩、振子强度和紫外吸收光谱等数据. 然后以密度泛函B3P86方法优化出的不同外电场下蒽分子基态结构为基础, 使用TDDFT方法研究了不同外电场对蒽分子前线轨道能级和激发特性的影响规律. 结果显示, 无场时蒽分子在紫外区域234.50 nm处有一个较强的吸收峰, 对应基态电子跃迁至第5激发态吸收光子波长; 在外电场作用下, 蒽分子电子由基态跃迁到激发态的各项光谱参数均有显著变化, 加场后蒽分子的吸收光谱发生了红移, 由紫外波段移向了紫外–可见光波段, 与实验值相符合. 分子前线轨道的计算结果也表明蒽分子的最高占据轨道(highest occupied molecular orbital, HOMO)和最低未占据轨道(lowest unoccupied molecular orbital, LUMO)能量差值在不同电场下存在差异. 关键词: 蒽 外电场 激发特性

关 键 词:  外电场  激发特性
收稿时间:2012-10-11

Effects of external electric field on the excitation properties of anthracene molecule
Xu Guo-Liang,Yuan Wei,Geng Zhen-Duo,Liu Pei,Zhang Lin,Zhang Xian-Zhou,Liu Yu-Fang.Effects of external electric field on the excitation properties of anthracene molecule[J].Acta Physica Sinica,2013,62(7):73104-073104.
Authors:Xu Guo-Liang  Yuan Wei  Geng Zhen-Duo  Liu Pei  Zhang Lin  Zhang Xian-Zhou  Liu Yu-Fang
Institution:College of Physics & Electronic Engineering, Henan Normal University, Xinxiang 453007, China
Abstract:The theoretical investigations on the molecular energy levels, energy gaps, and the singlet-singlet electronic excitation properties (such as absorption spectra, excited energy, oscillator strengths) of the anthracene molecule in different external electric field were carried out by employing density functional theory (DFT) and time-dependent density functional theory (TDDFT) method with 6-311G(d, p) basis set. The stable molecular structure in ground state was optimized by DFT. The calculated results show that the absorption bands of anthracene molecule concentrate in ultraviolet region without external electric field, the absorption peak of which corresponds to the S0S5 transitions with an excitation wavelength of 234.5 nm. The calculated absorption spectra agree well with the experimental data. Moreover, it is noticeable that the effects of the external electric field on optical properties cannot be neglected. The ultraviolet absorption spectra of anthracene molecule show a red shift into the blue-light region with the increases of electric field intensity. At the same time, the energy gaps between LUMO and HOMO for the anthracene molecule decrease with the increase of external electric field intensity. It can be shown that the anthracene molecule is promising as a useful blue-light emitting material through modulating by an electric field.
Keywords:anthracene  external electric field  excitation properties
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