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

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Discriminating single-molecule sensing by crown-ether-based molecular junctions. / Ismael, Ali K.; Al-Jobory, Alaa; Grace, Iain; Lambert, Colin J.

In: Journal of Chemical Physics, Vol. 146, No. 6, 064704, 14.02.2017.

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@article{c2cb459c81d24574b7b1d380f8f52452,
title = "Discriminating single-molecule sensing by crown-ether-based molecular junctions",
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.",
keywords = "GRAPHENE-LIKE MOLECULES, QUANTUM INTERFERENCE, MACROCYCLIC POLYETHERS, CONDUCTANCE, TRANSPORT, IONS, RECEPTORS, COMPLEXES, RECOGNITION, SENSITIVITY",
author = "Ismael, {Ali K.} and Alaa Al-Jobory and Iain Grace and Lambert, {Colin J.}",
year = "2017",
month = feb,
day = "14",
doi = "10.1063/1.4975771",
language = "English",
volume = "146",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "6",

}

RIS

TY - JOUR

T1 - Discriminating single-molecule sensing by crown-ether-based molecular junctions

AU - Ismael, Ali K.

AU - Al-Jobory, Alaa

AU - Grace, Iain

AU - Lambert, Colin J.

PY - 2017/2/14

Y1 - 2017/2/14

N2 - 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.

AB - 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.

KW - GRAPHENE-LIKE MOLECULES

KW - QUANTUM INTERFERENCE

KW - MACROCYCLIC POLYETHERS

KW - CONDUCTANCE

KW - TRANSPORT

KW - IONS

KW - RECEPTORS

KW - COMPLEXES

KW - RECOGNITION

KW - SENSITIVITY

U2 - 10.1063/1.4975771

DO - 10.1063/1.4975771

M3 - Journal article

VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

M1 - 064704

ER -