{"paper":{"title":"IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.mes-hall","cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"Arshad Mehmood, Benjamin G. Levine, Danielle M. Cadena, Jakub K. Sowa, Peter J. Rossky, Sean T. Roberts","submitted_at":"2024-03-27T17:28:05Z","abstract_excerpt":"Surfaces of colloidal nanocrystals are frequently passivated with carboxylate ligands which exert significant effects on their optoelectronic properties and chemical stability. Experimentally, binding geometries of such ligands are typically investigated using vibrational spectroscopy, but the interpretation of the IR signal is usually not trivial. Here, using machine-learning (ML) algorithms trained on DFT data, we simulate an IR spectrum of a lead-rich PbS nanocrystal passivated with butyrate ligands. We obtain a good agreement with the experimental signal and demonstrate that the observed l"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2403.18779","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2403.18779/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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"}