Au单结|Alkanedithiol|中的电荷输运：配位几何和构象自由度
Charge Transport in Single Au|Alkanedithiol|Au Junctions: Coordination Geometries and Conformational Degrees of Freedom
摘要：
最近的STM分子断裂结实验揭示了多个系列的峰的电导直方图的烷二硫醇。为了解决目前的争议，我们在这里提出了一个深入的研究金|alkanedithiol|金结的电荷输运性质。从我们的STM测量中提取的电导直方图明确地证实了显示多组结配置的功能。基于量子化学计算，我们提出，不同的硫-金耦合和反式/gauche构象的某些组合作为驱动剂。本研究可能对实验方法有影响：当不同结构象的电导在统计上不独立时，电导直方图技术只能显示一个系列，即使存在更大的丰度的微观实现。
英文摘要：
Recent STM molecular break-junction experiments have revealed multiple series of peaks in the conductance histograms of alkanedithiols. To resolve a current controversy, we present here an in-depth study of charge transport properties of Au|alkanedithiol|Au junctions. Conductance histograms extracted from our STM measurements unambiguously confirm features showing more than one set of junction configurations. Based on quantum chemistry calculations, we propose that certain combinations of different sulfur-gold couplings and trans/gauche conformations act as the driving agents. The present study may have implications for experimental methodology: whenever conductances of different junction conformations are not statistically independent, the conductance histogram technique can exhibit a single series only, even though a much larger abundance of microscopic realizations exists.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
