The Quadratic p3 ⊗ h Jahn–Teller System as a Model for the C603− Anion

  • Andrew J. Lakin
  • Ian D. Hands
  • Colin A. Bates
  • Janette L. Dunn
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 23)


The fullerene trianion, C60 3−, and the compounds associated with it are known to have properties that differ significantly from the other fullerene ions. For example, compounds of the form A3C60 (where A is an alkali metal) which contain this ion, are known to be superconductors up to around 40K, whereas the alkali metal fullerenes containing C60 2− and C60 4− are found to be insulators, properties often attributed to the Jahn–Teller effect. In spite of this, little work has been undertaken analysing the Jahn–Teller effect in the trianion. In this work, the symmetry reduction caused by this effect is investigated by introducing quadratic terms into the Hamiltonian to model the Jahn–Teller interaction. It is found that, unlike the previously investigated ions of C60, an electronic degeneracy remains if the molecular distortion were to be described by either the D 3d or D 5d point groups. Thus, a further reduction in symmetry is expected, and it is found that the distorted molecule is actually described by either the C 2h or D 2h group. A distortion of C 2h symmetry in a fullerene molecule has previously undergone little analysis, and so it is this that is then investigated by considering a set of distortional axes relating to the minimum energy wells formed under a quadratic interaction.


High Occupied Molecular Orbital Lower Unoccupied Molecular Orbital Distortional Axis Symmetry Reduction Quadratic Interaction 
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  1. 1.
    Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE (1985) Nature 318:162CrossRefGoogle Scholar
  2. 2.
    Chancey CC, O’Brien MCM (1997) The Jahn-Teller effect in C60 and other icosahedral complexes. Princeton University Press, PrincetonGoogle Scholar
  3. 3.
    Dunn JL, Bates CA (1995) Phys Rev B 52:5996CrossRefGoogle Scholar
  4. 4.
    Hands ID, Dunn JL, Bates CA (2010) Phys Rev B 81:205440CrossRefGoogle Scholar
  5. 5.
    Sookhun S, Dunn JL, Bates CA (2003) Phys Rev B 68:235403CrossRefGoogle Scholar
  6. 6.
    Dunn JL, Li HM (2005) Phys Rev B 71:115411CrossRefGoogle Scholar
  7. 7.
    Sindi LM, Hands ID, Dunn JL, Bates CA (2007) J Mol Struct 838:78CrossRefGoogle Scholar
  8. 8.
    O’Brien MCM (1996) Phys Rev B 53:3775CrossRefGoogle Scholar
  9. 9.
    Capone M, Fabrizio M, Castellani C, Tosatti E (2009) Rev Mod Phys 81:943CrossRefGoogle Scholar
  10. 10.
    Granath M, Östlund S (2003) Phys Rev B 68:205107CrossRefGoogle Scholar
  11. 11.
    Iwasa Y, Takenobu T (2003) J Phys Condens Mat 15:R495CrossRefGoogle Scholar
  12. 12.
    O’Brien MCM (1983) J Phys C Solid State 16:85CrossRefGoogle Scholar
  13. 13.
    Ceulemans A (1994) Top Curr Chem 171:27Google Scholar
  14. 14.
    Fowler PW, Ceulemans A (1985) Mol Phys 54:767CrossRefGoogle Scholar
  15. 15.
    Hands ID, Diery WA, Dunn JL, Bates CA (2007) J Mol Struct 838:66CrossRefGoogle Scholar
  16. 16.
    Hands ID, Dunn JL, Diery WA, Bates CA (2006) Phys Rev B 73:115435CrossRefGoogle Scholar
  17. 17.
    Bates CA, Dunn JL, Sigmund E (1987) J Phys C: Solid State 20:1965CrossRefGoogle Scholar
  18. 18.
    Dunn JL (1989) J Phys Condens Mat 1:7861CrossRefGoogle Scholar
  19. 19.
    Ceulemans A, Vanquickenborne LG (1989) Struct Bond 71:125Google Scholar
  20. 20.
    Manini N, De los Rios P (2000) Phys Rev B 62:29Google Scholar
  21. 21.
    Hands ID, Dunn JL, Bates CA (2010) Phys Rev B 82:155425CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  • Andrew J. Lakin
    • 1
  • Ian D. Hands
    • 1
  • Colin A. Bates
  • Janette L. Dunn
    • 1
  1. 1.School of Physics and AstronomyUniversity of NottinghamNottinghamUK

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