Ultraviolet Photoelectron Spectroscopy of Fullerenes C<SUB>60</SUB> and C<SUB>70</SUB>:A Model Study

GAO Bin; ZHONG Jun; LIU Lei; LI Hong-Nian; LUO Yi; WANG Chun-Ru; WU Zi-Yu

Chinese Physics C> 2006, Vol. 30> Issue(4) : 368-370

Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study

Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China2 Department of Physics, Zhejiang University, Hangzhou 310027, China3 Theoretical Chemistry, Royal Institute of Technology, AlbaNova, Stockholm S-106 91, Sweden4 Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China5 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.

References

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GAO Bin, ZHONG Jun, LIU Lei, LI Hong-Nian, LUO Yi, WANG Chun-Ru and WU Zi-Yu. Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study[J]. Chinese Physics C, 2006, 30(4): 368-370.

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Received: 2005-08-22
Revised: 2005-10-19

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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study

Corresponding author: WU Zi-Yu,

Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China2 Department of Physics, Zhejiang University, Hangzhou 310027, China3 Theoretical Chemistry, Royal Institute of Technology, AlbaNova, Stockholm S-106 91, Sweden4 Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China5 National Center for Nanoscience and Technology, Beijing 100080, China

Received Date: 2005-08-22

Accepted Date: 2005-10-19

Available Online: 2006-04-05

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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Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study

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Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study

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Ultraviolet Photoelectron Spectroscopy of Fullerenes C60 and C70:A Model Study

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Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study

Ultraviolet Photoelectron Spectroscopy of Fullerenes C₆₀ and C₇₀:A Model Study