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Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions.

María Camarasa-GómezDaniel Hernangómez-PérezMichael S InkpenGiacomo LovatE-Dean FungXavier RoyLatha VenkataramanFerdinand Evers
Published in: Nano letters (2020)
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.
Keyphrases
  • single molecule
  • molecular dynamics
  • room temperature
  • density functional theory
  • living cells
  • atomic force microscopy
  • energy transfer
  • monte carlo
  • ionic liquid
  • molecular dynamics simulations
  • metal organic framework