| 并五苯分子光谱和激发态的密度泛函理论研究 |
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| 引用本文： | 杜恭贺,任兆玉,黄耀清,杨传波.并五苯分子光谱和激发态的密度泛函理论研究[J].光子学报,2008,37(9):1874-1877. |
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| 作者姓名： | 杜恭贺 任兆玉 黄耀清 杨传波 |
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| 作者单位： | 1. 西北大学,光电子技术与光子研究所,西安,710069
2. 上海应用技术学院,数理教学部,上海,200235 |
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| 基金项目： | 陕西省国际科技合作重点项目，上海市教委资助项目 |
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| 摘 要： | 采用密度泛函理论对并五苯分子做理论研究.在几何结构优化的基础上,对其进行频率分析得到了分子的红外光谱和喇曼光谱,并对谱线中的各峰值做了具体指认,同时也得到了分子的最高占据轨道和最低空轨道能隙为2.17 eV.利用含时密度泛函理论对其激发态计算,得到最低十个跃迁允许的单激发态.对前线分子轨道最高占据轨道和最低空轨道分析得到,C-C原子之间形成离域π键.结果表明：并五苯是一种良好的有机半导体材料,并具有很好的发光性能.
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| 关 键 词： | 密度泛函理论 并五苯 红外光谱 喇曼光谱 激发态 |
| 收稿时间： | 2007-03-22 |
| 修稿时间： | 2007-05-18 |
DFT Study on Molecular Spectra and Excited State of Pentacene |
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| DU Gong-he,REN Zhao-yu,HUANG Yao-qing,YANG Chuan-bo.DFT Study on Molecular Spectra and Excited State of Pentacene[J].Acta Photonica Sinica,2008,37(9):1874-1877. |
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| Authors: | DU Gong-he REN Zhao-yu HUANG Yao-qing YANG Chuan-bo |
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| Abstract: | Pentacene was studied by density function theory (DFT).The infrared and Raman spectra were discussed and the assignment of in-plane vibrational normal mode of pentacene was given on the basis of frequency analysis,the HOMO-LUMO gap was gained 2.17 eV at the same time.The ten lowest allowable singlet excited states were studied by TDDFT.The formation of π-delocalized bond was seen through the frontier molecular orbital of pentacene.The results indicate that pentacene is a well organic semiconductior material and has perfect luminescence properties. |
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| Keywords: | Density function theory (DFT) Pentacene Infrared spectra Raman spectra Excited state |
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