Journal
NANO LETTERS
Volume 20, Issue 9, Pages 6381-6386Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.0c01956
Keywords
single-molecule junctions; destructive quantum interference; d-pi hybridization; ferrocene
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Funding
- German Research Foundation (DFG) [1570, 314695032, 1277]
- Center for Precision Assembly of Superstratic and Superatomic Solids at Columbia University
- NSF MRSEC [DMR-1420634]
- NSF [CHE-1807654]
- Marie Sklodowska Curie Global Fellowship [MOLCLICK: 657247]
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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 pi-orbitals and the delocalized ligand-based p-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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