6533b82afe1ef96bd128c12a
RESEARCH PRODUCT
High nuclearity mixed-valence magnetic clusters: theoretical study of the spin coupling in the C602− fulleride ion
Juan M. Clemente-juanBoris TsukerblatJuan J. Borrás-almenarEugenio Coronadosubject
Delocalized electronValence (chemistry)Spin statesChemistryCoulombGeneral Physics and AstronomyElectronSinglet statePhysical and Theoretical ChemistryAtomic physicsGround stateIondescription
Abstract The problem of delocalization of a pair of electrons over the fullerene C 60 is considered, with the aim of elucidating the nature of the ground spin state, as well as the structure of the low-lying energy levels in this mixed-valence molecule C 60 2− . A model that considers the Coulomb interactions between the two extra electrons, as well as the two single-electron transfer processes involved in the electron delocalization, is developed. The influence of these electronic parameters on the spectrum of the low-lying energy levels is discussed. We find that the ground state is always a spin singlet, whatever the relative values of these parameters are.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-02-01 | Chemical Physics Letters |