{"paper":{"title":"Open-Shell Molecules as Sensitive Probes of Spin-Orbit-Controlled Surface Electronic Structure","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Alexei Nefedov, Ana Mar\\'ia Llois, Christof W\\\"oll, Gustavo E. Murgida, Mar\\'ia Andrea Barral, M. Ver\\'onica Ganduglia-Pirovano, Solange Mariel Di Napoli, Ver\\'onica Laura Vildosola","submitted_at":"2026-07-30T19:44:20Z","abstract_excerpt":"Open-shell molecules are highly sensitive probes of correlated oxide surfaces because their partially occupied frontier orbitals strongly amplify subtle changes in adsorbate-substrate hybridization. Combining infrared reflection-absorption spectroscopy with hybrid density functional theory including non-collinear magnetism and spin-orbit coupling, we show that inclusion of spin-orbit coupling is essential to reproduce the vibrational spectrum of NO adsorbed on UO$_2$(111) by suppressing an otherwise artificial overhybridization between the NO frontier orbitals and uranium 5f states. While spin"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.28797","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/2607.28797/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"}