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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

  • 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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    [1] . 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.
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. shu
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Received: 2005-08-22
Revised: 2005-10-19
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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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