Impact of Electrode Density of States on Transport through Pyridine-Linked Single Molecule Junctions,Nano Letters

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Impact of Electrode Density of States on Transport through Pyridine-Linked Single Molecule Junctions
Nano Letters ( IF 9.6 ) Pub Date : 2015-06-01 00:00:00 , DOI: 10.1021/acs.nanolett.5b01195
Olgun Adak ₁ , Richard Korytár ₂ , Andrew Y. Joe ₁ , Ferdinand Evers ₃ , Latha Venkataraman ₁

Affiliation

We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling microscope based break-junction technique and are supported by density functional theory based calculations. We find from both experiments and calculations that the coupling of the dominant transport orbital to the metal is stronger for Au-based junctions when compared with Ag-based junctions. We attribute this difference to relativistic effects, which result in an enhanced density of d-states at the Fermi energy for Au compared with Ag. We further show that the alignment of the conducting orbital relative to the Fermi level does not follow the work function difference between two metals and is different for conjugated and saturated systems. We thus demonstrate that the details of the molecular level alignment and electronic coupling in metal–organic interfaces do not follow simple rules but are rather the consequence of subtle local interactions.

中文翻译：

状态电极密度对通过吡啶连接的单分子结传输的影响

我们通过使用Ag和Au电极测量吡啶基分子的电导来研究电极带结构对通过单分子结传输的影响。我们的实验是使用基于扫描隧道显微镜的断点技术进行的，并得到基于密度泛函理论的计算的支持。我们从实验和计算中都发现，与基于Ag的结相比，基于Au的结的主要传输轨道与金属的耦合更强。我们将此差异归因于相对论效应，与银相比，相对论效应导致Au的费米能级的d态密度增加。我们进一步表明，相对于费米能级的导电轨道的排列不遵循两种金属之间的功函数差异，并且对于共轭和饱和体系而言是不同的。因此，我们证明了金属-有机界面中分子能级排列和电子耦合的细节并不遵循简单的规则，而是细微的局部相互作用的结果。

更新日期：2015-06-01

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