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首页> 外文期刊>RSC Advances >Electron transport enhanced by electrode surface reconstruction: a case study of C-60-based molecular junctions
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Electron transport enhanced by electrode surface reconstruction: a case study of C-60-based molecular junctions

机译：通过电极表面重建增强电子传输：基于C-60的分子结的案例研究

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The effects of surface reconstruction on electron transport of two monolayers of C-60 sandwiched between two Cu(111) bulk electrodes have been investigated by density functional theory (DFT) calculations combined with a nonequilibrium Green's function technique. Two markedly different electrode surface structures have been considered, which have been obtained in previous experimental works: one with an unreconstructed perfect surface and the other with a surface reconstruction with a 7-atom-missing hole per (4 x 4) Cu(111) cell. The results indicate that surface reconstruction induces an increase of more than 50% in the current at low bias. Molecular-orbital projected density of states (MO-PDOS) analysis reveals that the change in transport properties originates from the enhanced orbital-dependent electrode-molecule coupling and the increased charge transfer from electrodes to molecules. Our current work suggests that surface reconstruction could play a very important role in the electron transport properties; and hence surface reconstruction (or more generally realistic atomic contact details) should be taken into full consideration in the simulation and design of molecular devices, especially when it is expected to reproduce computationally the experimental observations.
机译：通过密度泛函理论（DFT）计算并结合非平衡格林函数技术研究了表面重构对夹在两个Cu（111）体电极之间的C-60的两个单层电子传输的影响。已经考虑了两种明显不同的电极表面结构，这些结构是在先前的实验工作中获得的：一种具有未重构的完美表面，另一种具有每（4 x 4）Cu（111）具有7个原子缺失孔的表面重构。细胞。结果表明，在低偏置下，表面重构会导致电流增加50％以上。分子轨道投影的状态密度（MO-PDOS）分析表明，传输性质的变化源自增强的轨道依赖性电极-分子耦合以及电荷从电极到分子的转移增加。我们目前的工作表明，表面重建可能在电子传输特性中起非常重要的作用。因此，在分子装置的仿真和设计中，应充分考虑表面重建（或更一般地说，更现实的原子接触细节），尤其是当期望以计算方式重现实验观察结果时。

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