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Hund's rule Magnetism in C60 ions?

Martin Lueders·Nicola Manini·Paolo Gattari·Erio Tosatti
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Abstract

We investigate the occurrence of Hund's rule magnetism in C60(n+-) 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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Martin Lueders, Nicola Manini, Paolo Gattari, Erio Tosatti. 2003-07-16. Hund's rule Magnetism in C60 ions?. https://doi.org/10.1140/epjb%2Fe2003-00256-6

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