article published yes María Camarasa-Gómez author Daniel Hernangómez-Pérez author Michael S. Inkpen author Giacomo Lovat author E-Dean Fung author Xavier Roy author Latha Venkataraman author 9ebb78a5-cc0d-11ee-8322-fae086a32caf0000-0002-6957-6089 Ferdinand Evers author Ferrocenes are ubiquitous organometallic building blocks that comprise a Fe atom sandwiched between two cyclopentadienyl (Cp) rings that rotate freely at room temperature. Of widespread interest in fundamental studies and real-world applications, they have also attracted some interest as functional elements of molecular-scale devices. Here we investigate the impact of the configurational degrees of freedom of a ferrocene derivative on its single-molecule junction conductance. Measurements indicate that the conductance of the ferrocene derivative, which is suppressed by 2 orders of magnitude as compared to a fully conjugated analogue, can be modulated by altering the junction configuration. Ab initio transport calculations show that the low conductance is a consequence of destructive quantum interference effects of the Fano type that arise from the hybridization of localized metal-based d-orbitals and the delocalized ligand-based π-system. By rotation of the Cp rings, the hybridization, and thus the quantum interference, can be mechanically controlled, resulting in a conductance modulation that is seen experimentally. American Chemical Society2020 eng 1530-6984 1530-6992 3278716410.1021/acs.nanolett.0c01956 2096381-6386 yes Camarasa-Gómez M, Hernangómez-Pérez D, Inkpen MS, Lovat G, Fung E-D, Roy X, Venkataraman L, Evers F. 2020. Mechanically tunable quantum interference in ferrocene-based single-molecule junctions. Nano Letters. 20(9), 6381–6386. Camarasa-Gómez, María, Daniel Hernangómez-Pérez, Michael S. Inkpen, Giacomo Lovat, E-Dean Fung, Xavier Roy, Latha Venkataraman, and Ferdinand Evers. “Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions.” <i>Nano Letters</i>. American Chemical Society, 2020. <a href="https://doi.org/10.1021/acs.nanolett.0c01956">https://doi.org/10.1021/acs.nanolett.0c01956</a>. Camarasa-Gómez, María, et al. “Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions.” <i>Nano Letters</i>, vol. 20, no. 9, American Chemical Society, 2020, pp. 6381–86, doi:<a href="https://doi.org/10.1021/acs.nanolett.0c01956">10.1021/acs.nanolett.0c01956</a>. M. Camarasa-Gómez, D. Hernangómez-Pérez, M.S. Inkpen, G. Lovat, E.-D. Fung, X. Roy, L. Venkataraman, F. Evers, Nano Letters 20 (2020) 6381–6386. M. Camarasa-Gómez <i>et al.</i>, “Mechanically tunable quantum interference in ferrocene-based single-molecule junctions,” <i>Nano Letters</i>, vol. 20, no. 9. American Chemical Society, pp. 6381–6386, 2020. Camarasa-Gómez, M., Hernangómez-Pérez, D., Inkpen, M. S., Lovat, G., Fung, E.-D., Roy, X., … Evers, F. (2020). Mechanically tunable quantum interference in ferrocene-based single-molecule junctions. <i>Nano Letters</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.nanolett.0c01956">https://doi.org/10.1021/acs.nanolett.0c01956</a> Camarasa-Gómez M, Hernangómez-Pérez D, Inkpen MS, et al. Mechanically tunable quantum interference in ferrocene-based single-molecule junctions. <i>Nano Letters</i>. 2020;20(9):6381-6386. doi:<a href="https://doi.org/10.1021/acs.nanolett.0c01956">10.1021/acs.nanolett.0c01956</a> 179082024-09-09T07:18:19Z2024-12-10T10:49:18Z