{"paper":{"title":"The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations","license":"http://creativecommons.org/licenses/by/3.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"G. Schreckenbach, M. S. Freund, T. P. Kaloni","submitted_at":"2015-01-16T21:03:26Z","abstract_excerpt":"Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or Cl-intercalation into bulk or bilayer polythiophene are addressed using periodic calculations. The binding energy of Li or Cl adsorbed bulk or bilayer polythiophene is significantly larger than for the monolayer. The trends in the binding energy as a function of adsorbent remain the same for both the periodic and molecular cases. The band gap or HOMO-LUMO gap"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1501.04113","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"}