Discriminating single-molecule sensing by crown-ether-based molecular junctions
Discriminating single-molecule sensing by crown-ether-based molecular junctions
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DOI：
10.1063/1.4975771
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发表时间：
2017-02-14
影响因子：
4.4
通讯作者：
Lambert, Colin J.
中科院分区：
文献类型：
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作者：
Ismael, Ali K.;Al-Jobory, Alaa;Lambert, Colin J.
众所周知，冠醚分子可以选择性地结合碱原子，因此，通过将这些原子结合到导线中，导线在结合时电导率的任何变化都会导致判别传感。利用基于密度泛函理论的量子输运方法，我们研究了由连接到蒽醌单元的冠醚形成的单分子结的潜在传感能力，这些冠醚通过烷基链连接到金电极上。我们计算了三种不同碱离子（锂、钠和钾）结合时电导率的变化。根据离子分析物的性质，电导率会有不同程度的提高。电导率的变化是由于电荷从离子转移到分子线，导致分子共振更接近电极费米能量。AIP出版社出版。
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.