| 基于Gelius模型计算的C60和C70的紫外光电子能谱 |
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| 引用本文： | 高斌,钟俊,刘蕾,李宏年,罗毅,王春儒,吴自玉.基于Gelius模型计算的C60和C70的紫外光电子能谱[J].中国物理 C,2006,30(4):368-370. |
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| 作者姓名： | 高斌 钟俊 刘蕾 李宏年 罗毅 王春儒 吴自玉 |
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| 作者单位： | [1]中国科学院高能物理研究所,北京 100049 [2]浙江大学物理系,杭州 310027 [3]Theoretical Chemistry,Royal Institute of Technology,AlbaNova,Stockholm S-106 91,Sweden [4]中国科学院化学所,北京 100080 [5]国家纳米科学中心,北京 100080 |
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| 基金项目： | 国家杰出青年科学基金
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国家自然科学基金
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中国科学院知识创新工程项目 |
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| 摘 要： | 在B3LYP/6-31G(d,p)水平上对两种富勒烯C60和C70进行了构型优化. 在此基础上,并基于Gelius模型, 计算了这两种富勒烯的紫外光电子能谱曲线. 理论计算的曲线同实验曲线符合的很好.此外, 从理论曲线并结合量子化学计算的结果, 可以看到, C70分子上不同化学环境的的碳原子对紫外光电子能谱曲线的贡献是不同的.
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| 关 键 词： | 紫外光电子能谱 富勒烯 密度泛函理论 Gelius模型 |
| 收稿时间： | 2005-08-22 |
| 修稿时间： | 2005-08-222005-10-14 |
Ultraviolet Photoelectron Spectroscopy of Fullerenes C60 and C70: A Model Study |
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| GAO Bin,ZHONG Jun,LIU Lei,LI Hong-Nian,LUO Yi,WANG Chun-Ru,WU Zi-Yu.Ultraviolet Photoelectron Spectroscopy of Fullerenes C60 and C70: A Model Study[J].High Energy Physics and Nuclear Physics,2006,30(4):368-370. |
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| Authors: | GAO Bin ZHONG Jun LIU Lei LI Hong-Nian LUO Yi WANG Chun-Ru WU Zi-Yu |
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| Affiliation: | 1.Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China; 2.Department of Physics, Zhejiang University, Hangzhou 310027, China; 3.Theoretical Chemistry, Royal Institute of Technology, AlbaNova, Stockholm S-106 91, Sweden; 4.Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 5.National Center for Nanoscience and Technology, Beijing 100080, China |
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| Abstract: | Geometrical optimizations of two fullerenes, C60 and C70, have been performed by means of density-functional theory techniques. Based on the Gelius model, ultraviolet photoelectron spectra (UPS) of C60 and C70 have been simulated. We have shown how the different local arrangements of carbon atoms of C70 are responsible for the spectra. Our calculated spectra are in good agreement with the experimental counterparts. |
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| Keywords: | ultraviolet photoelectron spectroscopy fullerene density-functional theory Gelius model |
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