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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. Kroto H W et al. Nature, 1985, 318: 162—1632. Colavita P, de Alti G, Fronzoni G et al. Phys. Chem. Chem. Phys., 2001, 3: 4481—44873. Gelius U. Molecular Orbitals and Line Intensities in ESCASpectra. Shirley, David Allen, ed. Proceedings of the International Conference on Electron Spectroscopy. Amsterdam:North-Holland Pub. Co., 1972. 311—3344. Gelius U. Journal of Electron Spectroscopy and Related Phenomena, 1974, 5: 985—10575. Becke A D. J. Chem. Phys., 1993, 98: 5648—56526. Lee C, Yang W, Parr R G. Phys. Rev., 1988, B37: 7857. Frisch M J, Trucks G W, Schlegel H B et al. Gaussian 03,Revision A.1, Gaussian, Inc.: Pittsburgh, PA, 20038. Yeh J J, Lindau I. Atomic Data and Nuclear Data Tables,1985, 32: 1—1559. Nyberg M, LUO Y, Triguero L et al. Phys. Rev., 1999,B60: 7956—796010. Yannoni C S, Bernier P P, Bethune D S et al. J. Am. Chem.Soc., 1991, 113: 3190—319211. Mckenzie D R, Davis C A, Cockayne D J H et al. Nature,1992, 355: 622—62412. LI H N, HE S L, ZHANG H J et al. Phys. Rev., 2003, B68:165417

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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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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.