2026-06-02T13:28:16Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:z8v9g-2y705 2025-11-18T16:09:24Z openaire_data community-mcarchive

Gandus, Guido Jayaraj, Anooja Passerone, Daniele Stadler, Robert Luisier, Mathieu Valli, Angelo 2025-11-18 <p>Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates to exhibit many-body effects. We focus on electron transport in a two-terminal single-molecule junction setup, where the molecular bridge consists of an organic radical with a molecular orbital that hosts a single unpaired electron (SOMO). We perform beyond state-of-the-art numerical simulations combining an ab-initio<br>description of the chemical environment, with quantum field-theoretical techniques that account for many-body effects. The key observation is that the SOMO resonance is prone to splitting and we identify a giant electronic scattering rate as the driving many-body mechanism, akin to that of the Mott metal-to-insulator transition. By comparing linear and cyclic radicals, we show that the spatial distribution of the SOMO and its projection on the molecular backbone have dramatic consequences for the transport properties of the junction. We argue that the phenomenon and the underlying microscopic mechanism apply to a broad family of open-shell molecular systems, and can explain puzzling experimental observations such as suppressed conductance in radical junctions.</p> text/markdown application/gzip https://doi.org/10.24435/materialscloud:nx-g8 oai:materialscloud.org:z8v9g-2y705 mcid:2025.181 eng Materials Cloud https://doi.org/10.48550/arXiv.2301.00282 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:79-je info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DMFT transport DFT Exact Diagonalization Strongly correlated physics in organic open-shell quantum systems info:eu-repo/semantics/other