{"paper":{"title":"Hyperfine structure of Sc@C82 from ESR and DFT","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"A. Ardavan, A. P. Horsfield, B. J. Herbert, D. G. Pettifor, D. Nguyen-Manh, G. A. D. Briggs, G. W. Morley, J. C. Green, J. van Tol, K. Porfyrakis, R. Scipioni, S. M. Lee, T. J. S. Dennis","submitted_at":"2008-09-11T15:52:41Z","abstract_excerpt":"The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C82 are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we can relate their principal axes to the coordinate frame of the molecule, finding that the g-tensor is not axially symmetric. The Sc bond with the cage is partly covalent and partly ionic. Most of the electron spin density is distributed around the carbon cage, but 5% is associated with the scandium d_yz orbital, and this drives the observed anisotropy."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0809.2029","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}