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Discriminating single-molecule sensing by crown-ether-based molecular junctions

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Article number064704
<mark>Journal publication date</mark>14/02/2017
<mark>Journal</mark>Journal of Chemical Physics
Issue number6
Number of pages5
Publication StatusPublished
Early online date13/02/17
<mark>Original language</mark>English


Crown-ether molecules are well known to selectively bind alkali atoms, so by incorporating these within wires, any change in electrical conductance of the wire upon binding leads to discriminating sensing. Using a density functional theory-based approach to quantum transport, we investigate the potential sensing capabilities of single-molecule junctions formed from crown ethers attached to anthraquinone units, which are in turn attached to gold electrodes via alkyl chains. We calculate the change in electrical conductance for binding of three different alkali ions ( lithium, sodium, and potassium). Depending on the nature of the ionic analyte, the conductance is enhanced by different amounts. This change in electrical conductance is due to charge transfer from the ion to molecular wire causing the molecular resonances to shift closer to the electrode Fermi energy. Published by AIP Publishing.