{"paper":{"title":"Crystal Structures and Electronic Properties of Haloform-Intercalated C60","license":"","headline":"","cross_cats":["cond-mat.supr-con"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"A. Bill, B. Delley, R. Windiks, V. Z. Kresin","submitted_at":"2002-07-04T09:45:13Z","abstract_excerpt":"Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and conduction bands larger than 1 eV. The calculated widths of the valence and conduction bands are 0.4-0.6 eV and 0.3-0.4 eV, respectively. The orbitals of the haloform molecules overlap with the $\\pi$ orbitals of the fullerene molecules and the p-type orbitals of halogen atoms significantly contribute to the valence and conduction bands of C60 2CHX3. Charging w"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0207120","kind":"arxiv","version":3},"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"}