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

Ismael, Ali K. and Al-Jobory, Alaa and Grace, Iain and Lambert, Colin J. (2017) Discriminating single-molecule sensing by crown-ether-based molecular junctions. Journal of Chemical Physics, 146 (6). ISSN 0021-9606

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Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Chemical Physics
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1600/1606
Subjects:
ID Code:
123836
Deposited By:
Deposited On:
22 Jun 2019 08:24
Refereed?:
Yes
Published?:
Published
Last Modified:
09 Sep 2020 04:43