{"paper":{"title":"Jahn-Teller Distortion and Multiple-spin-state Analysis of Single-atom Vacancy in Graphene-nano-ribbon","license":"http://creativecommons.org/licenses/by/3.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mes-hall","authors_text":"Norio Ota","submitted_at":"2014-08-26T09:48:58Z","abstract_excerpt":"A single-atom vacancy defect and its array in graphene and graphite were considered to be one candidate carrying the room-temperature ferromagnetism. Applying density functional theory to a single-atom vacancy in graphene-nano-ribbon (GNR), a detailed relationship between the multiple-spin-state and the Jahn-Teller distortion was studied. An equilateral triangle of an initial vacancy having six unpaired electrons had distorted to isosceles triangle by the Jahn-Teller effect. Among capable spin-state of Sz=6/2, 4/2 and 2/2, the most stable one was Sz=2/2. Total energy was 15.6 kcal/mol lower (s"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1408.6061","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"}