| 有机分子并四苯原子结构和电子性质的理论研究 |
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| 引用本文： | 陆鹏,吴太权,朱萍.有机分子并四苯原子结构和电子性质的理论研究[J].宁波教育学院学报,2010,12(4):89-93. |
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| 作者姓名： | 陆鹏 吴太权 朱萍 |
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| 作者单位： | 1. 中国计量学院应用物理系,浙江,杭州,310018
2. 浙江大学物理系,浙江,杭州,310027 |
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| 基金项目： | 国家自然科学基金资助;课题 |
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| 摘 要： | 利用第一性原理计算了平面有机分子并四苯的结构模型,从该有机分子的总态密度图中可知该分子有6个价态特征峰。对整个有机分子进行离散变分Xα方法计算,获得了该有机分子的电子结构,并给出了该分子的6个特征峰。两种理论方法的计算结果相互吻合,且与实验紫外光电子谱吻合得很好。实验谱中仅观察到分子的5个特征峰,可是在两种理论方法的计算中,我们都发现在实验谱的1峰和2峰之间还存在一个弱结构,它也是并四苯分子的特征峰,而不是银的特征峰。最后DV-Xα计算阐明了并四苯分子实验谱中特征峰的物理起源。
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| 关 键 词： | 并四苯 第一性原理 离散变分Xα方法 紫外光电子能谱 |
Theoretical Studies of Atomic Structure and Electron Properties of Tetracene |
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| LU Peng,WU Tai-quan,ZHU Ping.Theoretical Studies of Atomic Structure and Electron Properties of Tetracene[J].Journal of Ningbo Institute of Education,2010,12(4):89-93. |
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| Authors: | LU Peng WU Tai-quan ZHU Ping |
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| Institution: | 1.Department of Physics,China Jiliang University,Hangzhou 310018,China;2.Department of Physics,Zhejiang University,Hangzhou 310027,China) |
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| Abstract: | The first-principle calculation is used to study the structure model of tetracene molecule.The total density of state of tetracene shows six resonances.The electron structure of the whole molecule is obtained by DV-Xα calculation,and six resonances are shown in the results.Two theoretical calculations are in accord with each other,and they are both agreement with the experiment data.The experiment spectra only shows five features,but in the two theoretical calculations we both find there is one weak feature lying in between 1 peak and 2 peak,which is attributed to the tetracene molecule,not Ag.Finally the DV-Xα calculation explains the physical origins of features in the UPS spectra. |
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| Keywords: | tetracene first-principle theory discrete variational Xα method ultraviolet photoemission spectroscopy |
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