We investigate the occurrence of Hund's rule magnetism in C-60(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 C-60(n+) ions. This suggests also that Hund-rule magnetism could arise in fullerene cation-based solid state compounds, particularly those involving C-60(2+).
|Titolo:||Hund's rule Magnetism in C60 ions?|
MANINI, NICOLA (Secondo)
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||2003|
|Digital Object Identifier (DOI):||10.1140/epjb/e2003-00256-6|
|Appare nelle tipologie:||01 - Articolo su periodico|