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Hydration shell effects in ac-driven single-molecule junctions

  • We propose a quantum-mechanical model to calculate the current through a single molecular junction immersed in a solvent and surrounded by a thin shell of bound water under an applied ac voltage. The solvent plus hydration shell are captured by a dielectric continuum model for which the resulting spectral density is determined. Here the dielectric properties, e.g., the Debye relaxation time and the dielectric constant, of the bulk solvent and the hydration shell as well as the shell thickness directly enter. We determine the charge current through the molecular junction under an ac voltage in the sequential tunneling regime where we solve a quantum master equation by a real-time diagrammatic technique. Interestingly, the Fourier components of the charge current show an exponential-like decline when the hydration shell thickness increases. Finally, we apply our findings to binary solvent mixtures with varying volume fractions and find that the current is highly sensitive to both the hydration shell thickness as well as the volume fraction of the solvent mixture, giving rise to possible applications as shell and concentration sensors on the molecular scale.

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Metadaten
Verfasserangaben:Gregor Gurski, Henning Kirchberg, Peter Nalbach, Michael Thorwart
DOI:https://doi.org/https://doi.org/10.1103/PhysRevB.107.165413
Titel des übergeordneten Werkes (Englisch):Physical Review B
Dokumentart:Wissenschaftlicher Artikel
Sprache:Englisch
Datum der Veröffentlichung (online):19.12.2023
Datum der Erstveröffentlichung:17.04.2023
Veröffentlichende Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Datum der Freischaltung:11.01.2024
Jahrgang:2023
Ausgabe / Heft:107
Erste Seite:Article Number: 165413
Fachbereiche / Institute:Fachbereiche / Wirtschaft und Informationstechnik Bocholt
Lizenz (Deutsch):License LogoEs gilt das Urheberrechtsgesetz

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