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Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions
journal contribution
posted on 2020-08-06, 22:20 authored by María Camarasa-Gómez, Daniel Hernangómez-Pérez, Michael S. Inkpen, Giacomo Lovat, E-Dean Fung, Xavier Roy, Latha Venkataraman, Ferdinand EversFerrocenes
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.
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metal-based d-orbitalsconductance modulationjunction configurationquantum interferenceferroceneMechanically Tunable Quantum Interf...delocalized ligand-based π- systemAb initio transport calculations showorganometallic building blocksroom temperatureFano typehybridizationsingle-molecule junction conductancequantum interference effects2 ordersCp ringsmolecular-scale devicesFe atomFerrocene-Based Single-Molecule Jun...configurational degrees
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