Department of Applied Mathematics & Statistics and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, NY 11794, USA.
Nanotechnology. 2016 Oct 21;27(42):425203. doi: 10.1088/0957-4484/27/42/425203. Epub 2016 Sep 13.
When investigating the electronic response properties of molecules, experiments often measure conductance whereas computation predicts the transmission probability. Although Landauer-Büttiker theory usually relates the two, comparison between experiment and computation remains difficult because experimental data (specifically those from break junctions) are statistical and computational results are deterministic. In this work we develop tools to quantitatively estimate-with error bars-the shape of the Landauer-Büttiker transmission function directly from experimental statistics on conductance and thermopower (if the latter is also available). We subsequently apply these tools to existing data, demonstrating a rigorous statistical comparison between experimental and computational results on molecular electron transport.
在研究分子的电子响应特性时，实验通常测量电导，而计算则预测传输概率。尽管兰道尔-布特克尔理论通常将两者联系起来，但实验和计算之间的比较仍然很困难，因为实验数据（特别是来自断裂结的那些）是统计性的，而计算结果是确定性的。在这项工作中，我们开发了工具，可以直接从电导和热功率的实验统计数据（如果后者也可用）中定量估计兰道尔-布特克尔传输函数的形状，并带有误差条。随后，我们将这些工具应用于现有数据，在分子电子输运的实验和计算结果之间进行了严格的统计比较。
