Exploring the impact of select anchor groups for norbornadiene/quadricyclane single-molecule switches
Shima Ghasemi (Chalmers University of Technology)
L. Ornago (TU Delft - Applied Sciences)
Zacharias Liasi (University of Copenhagen)
S. van der Poel (TU Delft - Applied Sciences)
Helen Hölzel (ICMAB-CSIC)
Zhihang Wang (University of Cambridge)
H.S.J. van der Zant (TU Delft - Applied Sciences)
Samuel Lara-Avila (Chalmers University of Technology)
Kasper Moth-Poulsen (Catalan Institution for Research and Advanced Studies (ICREA), Chalmers University of Technology, Universitat Politecnica de Catalunya, ICMAB-CSIC)
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Abstract
To achieve the ultimate limit of device miniaturization, it is necessary to have a comprehensive understanding of the structure–property relationship in functional molecular systems used in single-molecule electronics. This study reports the synthesis and characterization of a novel series of norbornadiene derivatives capped with thioether and thioester anchor groups. Utilizing the mechanically controllable break junction technique, the impact of these capping groups on conductance across single-molecule junctions is investigated. Among the selection of anchor groups, norbornadiene capped with thioacetate and tert-butyl groups exhibits higher conductance (G ≈ 4 × 10−4 G0) compared to methyl thioether (G ≈ 2 × 10−4 G0). Electronic transmission through the considered set of single-molecule junctions has been simulated. The computational results for electron transport across these junctions align closely with the experimental findings, with the thioacetate- and tert-butyl-substituted systems outperforming the methyl thioether-capped derivative. In terms of junction stability, the methyl thioether-capped system is the most resilient, maintaining consistent conductance even after approximately 10 000 cycles. Meanwhile, the likelihood of observing molecular plateaus in both the thioacetate- and tert-butyl-substituted systems declines over time. These findings substantially advance both the design and understanding of functional molecular systems in the realm of single-molecule electronics, particularly in the context of molecular photoswitches.
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