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An Electromechanical Approach to Understanding Binding Configurations in Single-Molecule Devices
Nano Letters ( IF 9.6 ) Pub Date : 2018-09-24 00:00:00 , DOI: 10.1021/acs.nanolett.8b03415
Roohi Ramachandran 1 , Haipeng B. Li 1 , Wai-Yip Lo 2 , Andriy Neshchadin 2 , Luping Yu 2 , Joshua Hihath 1
Affiliation  

The configuration of the molecule–electrode contact region plays an important role in determining the conductance of a single-molecule junction, and the variety of possible contact configurations have yielded multiple conductance values for a number of molecular families. In this report, we perform simultaneous conductance and electromechanical coupling parameter measurements on a series of oligophenylene–dithiol single-molecule junctions. These molecules show two distinct conductance values, and by examining the conductance changes, the electromechanical coupling, and the changes in the IV characteristics coupled with a combination of analytical mechanical models and density functional theory (DFT) structure calculations, we are able to determine the most-probable binding configuration in each of the conductance states. We find that the lower-conductance state is likely due to the thiols binding to each electrode at a gold top site, and in the higher-conductance state, the phenylene π orbitals interact with electrodes, drastically modifying the transport behavior. This approach provides an expanded methodology for exploring the relationship between the molecule–electrode contact configuration and molecular conductance.

中文翻译:

机电方法,以了解单分子设备中的绑定配置。

分子-电极接触区的构型在确定单分子结的电导中起重要作用,并且多种可能的接触构型已为许多分子家族产生了多个电导值。在本报告中,我们对一系列低聚亚苯基-二硫醇单分子结进行了同时电导和机电耦合参数测量。这些分子显示两个不同的电导值,并且通过检查电导的变化,机电耦合以及IV的变化结合分析力学模型和密度泛函理论(DFT)结构计算的特性,我们能够确定每种电导状态下最可能的结合构型。我们发现较低电导状态可能是由于硫醇与金顶位点的每个电极结合,而在较高电导状态下,亚苯基π轨道与电极相互作用,从而极大地改变了传输行为。这种方法为探索分子-电极接触构型与分子电导之间的关系提供了扩展的方法。
更新日期:2018-09-24
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