{"paper":{"title":"Exciton self-trapping in bulk polyethylene","license":"","headline":"","cross_cats":["cond-mat.soft"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D. Ceresoli, E. Tosatti, G. Santoro, M. C. Righi, S. Scandolo, S. Serra","submitted_at":"2005-07-13T13:31:51Z","abstract_excerpt":"We studied theoretically the behavior of an injected electron-hole pair in crystalline polyethylene. Time-dependent adiabatic evolution by ab-initio molecular dynamics simulations show that the pair will become self-trapped in the perfect crystal, with a trapping energy of about 0.38 eV, with formation of a pair of trans-gauche conformational defects, three C$_2$H$_4$ units apart on the same chain. The electron is confined in the inter-chain pocket created by a local, 120$^\\circ$ rotation of the chain between the two defects, while the hole resides on the chain and is much less bound. Despite "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0507304","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"}