Proof for trivalent Sc ions in Sc2@C84 from high-energy spectroscopy

Abstract

The electronic structure and the valency of the Sc ions in the endohedral dimetallofullerene Sc 2 @C 84 with D 2d symmetry are probed using high-energy spectroscopy. Comparison of the Sc 2p ! 3d x-ray-absorption spectrum with calculated ionic multiplet spectra shows that the Sc ions are trivalent. Detailed multiplet calcu-lations including covalency indicate that the effective valency of the Sc~III! ions can be described by a formal charge transfer to the fullerene cage of 2.660.1. This illustrates that a purely ionic picture is not valid for the electronic structure of Sc 2 @C 84 , and that a more complex picture including finite hybridization between the Sc and the fullerene cage has to be applied.