Regensburg 2019 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 24: Molecular Electronics and Photonics
TT 24.10: Vortrag
Dienstag, 2. April 2019, 12:00–12:15, H22
Tunable quantum interference in ferrocene-based molecular junctions — •María Camarasa-Gómez1, Daniel Hernangómez-Pérez1, Michael S. Inkpen2, Giacomo Lovat2, Latha Venkataraman2, and Ferdinand Evers1 — 1Institute of Theoretical Physics, Regensburg University, D-93053 Regensburg (Germany) — 2Department of Applied Physics and Chemistry, Columbia University, New York, NY 10027 (USA)
Ferrocene is a well-known organo-metallic compound comprising a single iron atom ‘sandwiched’ between two cyclopentadiene rings. However, not many of the transport properties of an isolated ferrocene have actually been measured [1] or calculated [2, 3]. We here present a computational study of ferrocene and ferrocene moieties employing density functional theory-based quantum transport calculations inspired by recent experimental scanning-transport break junction measurements. Our results suggest that ferrocene-derived species exhibit interesting quantum interference properties: we find Fano-type resonances due to the localized d-states of the ferrocene metal, as well as mechanically-tunable anti-resonances. The latter can change dramatically the conductance at the Fermi level by orders of magnitude in a relatively controlled manner. Our numerical findings are rationalized by an effective three-level tight-binding model which explains the key role of the symmetries of frontier molecular orbitals in the position and shape of the quantum interference.
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