High nuclearity mixed-valence magnetic clusters: Theoretical study of the spin coupling in the C602- fulleride ion

Juan J. Borrás-Almenar, Juan M. Clemente-Juan, Eugenio Coronado, Boris S. Tsukerblat

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The problem of delocalization of a pair of electrons over the fullerene C60 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 C602-. 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.

Original languageEnglish
Pages (from-to)363-367
Number of pages5
JournalChemical Physics Letters
Volume283
Issue number5-6
DOIs
StatePublished - 13 Feb 1998
Externally publishedYes

Fingerprint

Dive into the research topics of 'High nuclearity mixed-valence magnetic clusters: Theoretical study of the spin coupling in the C602- fulleride ion'. Together they form a unique fingerprint.

Cite this