Proof for trivalent Sc ions in Sc-2 @ C-84 from high-energy spectroscopy
Publication date
2000-11-15
Authors
Pichler, T
Hu, Z
Grazioli, C
Legner, S
Knupfer, M
Golden, MS
Fink, J
de Groot, Frank
Hunt, MRC
Rudolf, P
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Advisors
Supervisors
Document Type
Article
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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 calculations 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 2.6 +/- 0.1. 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.
Keywords
X-RAY-ABSORPTION, DIMETALLOFULLERENE SC-2-AT-C-84, ELECTRONIC-STRUCTURE, FULLERENE CAGES, METALLOFULLERENE, LA-AT-C-82, TM-AT-C-82, SYMMETRY, SPECTRA, METALS, Taverne
Citation
Pichler, T, Hu, Z, Grazioli, C, Legner, S, Knupfer, M, Golden, MS, Fink, J, de Groot, FMF, Hunt, MRC, Rudolf, P, Follath, R, Jung, C, Kjeldgaard, L, Bruhwiler, P, Inakuma, M & Shinohara, H 2000, 'Proof for trivalent Sc ions in Sc-2 @ C-84 from high-energy spectroscopy', Physical review. B, Condensed matter and materials physics, vol. 62, no. 19, pp. 13196-13201. https://doi.org/10.1103/PhysRevB.62.13196