{
  "annotation_id": "8f895fb8-e3ff-45fd-ad24-8ee17597b5b2",
  "date_created": "2026-03-02T18:00:39.823000Z",
  "date_modified": "2026-03-02T18:00:39.823000Z",
  "file_hash": "65c84f33a69af544a2d871ff515293c5107005014f2159c49977636f86ead99f",
  "private": false,
  "record": {
    "abstract": "We study the electrostatic potential of a molecular wire bridging two\nmetallic electrodes in the limit of weak contacts. With the use of a\ntight-binding model including a fully three-dimensional treatment of the\nelectrostatics of the molecular junction, the potential is shown to be poorly\nscreened, dropping mostly along the entire molecule. In addition, we observe\npronounced Friedel oscillations that can be related to the breaking of\nelectron-hole symmetry. Our results are in semi-quantitative agreement with\nrecent state-of-the-art ab initio calculations and point to the need of a\nthree-dimensional treatment to properly capture the behavior of the\nelectrostatic potential. Based on these results, current-voltage curves are\ncalculated within the Landauer formalism. It is shown that Coulomb interaction\npartially compensates the localization of the charges induced by the electric\nfield and consequently tends to suppress zones of negative differential\nresistance.",
    "arxiv_id": "physics/0209091",
    "authors": [
      "St\u00e9phane Pleutin",
      "Hermann Grabert",
      "Gert-Ludwig Ingold",
      "Abraham Nitzan"
    ],
    "categories": [
      "physics.chem-ph",
      "cond-mat.mes-hall"
    ],
    "doi": "10.1063/1.1539863",
    "journal_ref": "J. Chem. Phys. 118, 3756 (2003)",
    "title": "The electrostatic potential profile along a biased molecular wire: A   model quantum mechanical calculation",
    "url": "https://arxiv.org/abs/physics/0209091"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "661b69fc-ce2e-4c69-a6b3-e7f6ffc36567",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}