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Hund’s rule magnetism in C \(\mathsf{_{60}}\) ions?

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Abstract.

We investigate the occurrence of Hund’s rule magnetism in C\(_{60}^{n\pm}\) molecular ions, by computing the ground-state spin for all charge states n from -3 to +5. The two competing interactions, electron-vibration (e-v, including Jahn Teller, favoring low spin) and electron-electron (e-e, including Hund-rule exchange, favoring high spin), are accounted for based on previously computed ab initio coupling parameters. Treating the ion coordinates as classical, we first calculate and classify the static Jahn-Teller distorted states for all n, inclusive of both e-v and e-e effects. We then correct the adiabatic result by including the zero-point energy lowering associated with softening of vibrations at the adiabatic Jahn-Teller minima. Our overall result is that while, like in previous investigations, low-spin states prevail in negative ions, Hund’s rule high spin dominates all positive C60 n+ ions. This suggests also that Hund-rule magnetism could arise in fullerene cation-based solid state compounds, particularly those involving C60 2+.

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Author information

Authors and Affiliations

  1. International School for Advanced Studies (SISSA), Via Beirut 4, 34014, Trieste, Italy

    M. Lüders, N. Manini & E. Tosatti

  2. Unitá Trieste, INFM Democritos National Simulation Center, and INFM, Italy

    M. Lüders & E. Tosatti

  3. Daresbury Laboratory, WA4 4AD, Warrington, UK

    M. Lüders

  4. Dip. Fisica, Universitá di Milano, Via Celoria 16, 20133, Milano, Italy

    N. Manini & P. Gattari

  5. Unitá di Milano, INFM, Milano, Italy

    N. Manini

  6. International Centre for Theoretical Physics (ICTP), PO Box 586, 34014, Trieste, Italy

    E. Tosatti

Authors
  1. M. Lüders
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  2. N. Manini
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Correspondence to N. Manini.

Additional information

Received: 17 April 2003, Published online: 22 September 2003

PACS:

36.40.Cg Electronic and magnetic properties of clusters - 61.48.+c Fullerenes and fullerene-related materials (structure) - 71.20.Tx Fullerenes and related materials; intercalation compounds (electronic structure) - 75.75.+a Magnetic properties of nanostructures

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Lüders, M., Manini, N., Gattari, P. et al. Hund’s rule magnetism in C \(\mathsf{_{60}}\) ions?. Eur. Phys. J. B 35, 57–68 (2003). https://doi.org/10.1140/epjb/e2003-00256-6

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  • DOI: https://doi.org/10.1140/epjb/e2003-00256-6

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