Unified description of molecular conduction: From molecules to metallic wires
Unified description of molecular conduction: From molecules to metallic wires
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DOI：
10.1103/physrevb.64.201403
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发表时间：
2001-11-15
影响因子：
3.7
通讯作者：
Datta, S
中科院分区：
文献类型：
--
作者：
Damle, PS;Ghosh, AW;Datta, S
我们描述了一个严格的，但计算简单的方法来计算分子导体的电导特性，使用自能矩阵分割成一个分子器件和接触的整体结构。将量子化学的标准方法与非平衡态绿色函数形式自洽地结合起来，描述了偏压下开放系统中的输运。我们采用我们的方法来证明分子传导的两个极限情况之间的过渡：金属导电的金纳米线和共振导电的苯基二硫醇分子。
We describe a rigorous and yet computationally simple way of calculating conductance properties of molecular conductors, using self-energy matrices to partition the overall structure into a molecular device and contacts. The standard methods of quantum chemistry are combined self-consistently with a nonequilibrium Green's function formalism to describe transport in an open system under bias. We employ our method to demonstrate the transition between two limiting cases of molecular conduction: metallic conduction in a gold nanowire and resonant conduction in a phenyl dithiol molecule.