{"paper":{"title":"Current-voltage curves for molecular junctions: the effect of substituents","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.mes-hall","authors_text":"Charles W. Bauschlicher, John W. Lawson, Jr.","submitted_at":"2007-06-28T00:38:36Z","abstract_excerpt":"We present current-voltage (I-V) curves for phenylene ethynylene oligomers between two Au surfaces computed using a Density Functional Theory/Green's Function approach. In addition to the parent molecule, two different substituents are considered: one where all the hydrogens are replaced by chlorines and a second where one H is replaced by an NO2 group. In this way, we can study the difference between electron withdrawing and pi orbital effects. For low biases, a reduced current for the derived species is consistent with a shift of HOMO to lower energy due to the electron withdrawal by Cl or N"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0706.4126","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"}