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arXiv 0905.0827cond-mat.mes-hall
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结构无序和大尺度几何涨落对金属结和分子线相干输运的影响

Influence of structural disorder and large-scale geometric fluctuations on the Coherent Transport of Metallic Junctions and Molecular Wires

R. Maul, W. Wenzel

摘要:

结构无序存在于几乎所有通过单分子或分子线的电子输运的实验测量中。要评估其对电导的影响是计算上的要求,因为大量的构象必须考虑。在这里,我们分析了一个近似的递归层格林函数方法的弹道输运通过准一维纳米结。我们发现一个快速收敛的方法,其控制参数,层的厚度,并与现有的实验和理论数据的良好协议。由于计算工作量只与系统大小呈线性关系,这种方法允许处理非常大的系统。我们研究了不同尺寸和构象的金线和银线的电导。对于弱电极无序和电极和导线之间的不完美耦合,我们发现电导的变化约20%。总的来说,我们发现银结的电导很好地描述了在交界处,这一结果可以解释在最近的实验中观察到的良好保守的电导平台上的银结的最接近的点。在一个灵活的oligonucleus线的应用程序中,我们发现,强烈扭曲的构象,空间位阻在零温度下,有助于显着观察到的平均零偏电导的分子线。

英文摘要:

Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of conformations must be considered. Here we analyze an approximate recursive layer Green function approach for the ballistic transport through quasi one-dimensional nano-junctions. We find a rapid convergence of the method with its control parameter, the layer thickness, and good agreement with existing experimental and theoretical data. Because the computational effort rises only linearly with system size, this method permits treatment of very large systems. We investigate the conductance of gold- and silver wires of different sizes and conformations. For weak electrode disorder and imperfect coupling between electrode and wire we find conductance variations of approximately 20%. Overall we find the conductance of silver junctions well described by the immediate vicinity of narrowest point in the junction, a result that may explain the observation of well-conserved conductance plateaus in recent experiments on silver junctions. In an application to flexible oligophene wires, we find that strongly distorted conformations that are sterically forbidden at zero temperature, contribute significantly to the observed average zero-bias conductance of the molecular wire.

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