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Break-junction experiments are used to statistically study the electronic properties of individual molecules. The measurements consist of repeatedly breaking and merging a gold wire while measuring the conductance as a function of displacement. When a molecule is captured, a plateau is observed in the conductance traces otherwise exponentially decaying tunnel traces are measured. Clustering methods are widely used to separate these traces and identify potential sub-populations in the data corresponding to different molecular junction configurations. As these configurations are typically a priori unknown, unsupervised methods are most suitable for the classification. However, most of the unsupervised methods used for the classification perform poorly in the identification of these small sub-populations of molecular traces. Robust removal of tunnelling-only traces before clustering is thus of great interest. Neural networks have been proven to be powerful in the classification of data samples with predictable behaviour, but often show large sensitivity to the underlying training data. In this study we report on a neural network method for the separation of tunnelling-only traces in conductance vs. displacement measurements that achieves excellent classification performance for complete and unseen data sets. This method is particularly useful for data sets in which the yield of molecular traces is low or which comprise of a significant number of traces displaying a jump from tunneling features to a molecular plateau. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]