| Theoretical XANES spectra for C76 isomers |
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| 作者姓名： | 赵挺 高斌 刘蕾 叶青 储旺盛 吴自玉 |
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| 作者单位： | 1 Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing 100049, China;2 National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China;3 Theoretical Physics Center for Science Facilities, Chinese Academy of Sciences, Beijing 100049, China |
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| 基金项目： | Supported by Knowledge Innovation Program of Chinese Academy of Sciences |
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| 摘 要： | Two isolated pentagon rule satisfying isomers of C76 are optimized. And 1（D2） isomer is reconfirmed to be the relative more stable one. The X-ray absorption near-edge structure （XANES） spectra are theoretically characterized by the hybrid density functional theory （DFT） method in combination with the full core-hole potentials. Isomer identification of XANES spectra for Cr6 is found and XANES spectra dependence on local structure of fullerene is discussed.
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| 关 键 词： | 光谱鉴定 异构体 表面 XANES谱 密度泛函理论 局部结构 五角大楼 DFT |
| 收稿时间： | 2008-12-17 |
| 修稿时间： | 2009-3-31 |
Theoretical XANES spectra for C76 isomers |
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| Affiliation: | [1]Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing 100049, China; [2]National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China; [3]Theoretical Physics Center for Science Facilities, Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | fullerene C76, isomer, calculated XANES spectra, local structure dependence |
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| Keywords: | fullerene C76 isomer calculated XANES spectra local structure dependence |
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