通过胺端基锚定在金电极上的烷烃中的隧道效应
Tunnelling in alkanes anchored to gold electrodes via amine end groups
摘要：
对于纳米尺度上的电子输运的研究，具有简单解释的电子结构的系统由烷烃链通过端基桥接两个电极组成;迄今为止，对这种结构的大多数实验和理论研究都考虑了硫醇与金电极的键合。最近的实验表明，如果硫醇端基被胺取代，则可以解决定义明确的分子电导。在这个理论研究中，我们研究了胺基团与金团簇的键合，并计算了穿过所产生的隧道结的电子输运。我们发现非常好的协议与最近的实验烷烃二胺和讨论的差异与烷烃二硫醇系统。
英文摘要：
For investigation of electron transport on the nanoscale, a system possessing a simple to interpret electronic structure is composed of alkane chains bridging two electrodes via end groups; to date the majority of experiments and theoretical investigations on such structures have considered thiols bonding to gold electrodes. Recently experiments show that well defined molecular conductances may be resolved if the thiol end groups are replaced by amines. In this theoretical study, we investigate the bonding of amine groups to gold clusters and calculate electron transport across the resulting tunnel junctions. We find very good agreement with recent experiments for alkane diamines and discuss differences with respect to the alkane dithiol system.
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