Abstract
Mechanically interlocked bistable supramolecular complexes are promising candidates of molecular electronics. Applying a multiscale computational approach, here we study the coherent charge transport properties of catenane monolayers sandwiched between Cu(111) electrodes. We demonstrate the robust nature of electrical switching behavior with respect to the variations in the monolayer packing density and the type of electrodes, as well as the thermal fluctuations of the molecules. We propose that the asymmetry of molecule-electrode barriers can be utilized to improve the switching ratio.
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