Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study
Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study
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DOI：
10.1063/1.4974512
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发表时间：
2016-11
影响因子：
4.4
通讯作者：
C. Hofmeister;P. B. Coto;M. Thoss
中科院分区：
文献类型：
--
作者：
C. Hofmeister;P. B. Coto;M. Thoss
采用一般模型研究了分子内质子转移反应对分子结电导的影响，该模型考虑了栅极和引线电极的电场效应以及与耗散环境的耦合。用量子主方程方法研究表明，根据质子的局域化程度不同，结呈现出可由外加电场控制的大电流或小电流状态。考虑到质子转移络合物中从弱氢键到强氢键以及高势垒和低势垒的不同情况，分析了实现控制的必要前提条件。结果表明，氢键较弱、质子转移能垒较大的体系可用作分子晶体管或二极管。
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the coupling to a dissipative environment. Using a quantum master equation approach it is shown that, depending on the localization of the proton, the junction exhibits a high or low current state, which can be controlled by external electric fields. Considering different regimes, which range from weak to strong hydrogen bonds in the proton transfer complex and comprise situations with high and low barriers, necessary preconditions to achieve control are analyzed. The results show that systems with a weak hydrogen bond and a significant energy barrier for the proton transfer can be used as molecular transistors or diodes.