Tunnelling in alkanes anchored to gold electrodes via amine end groups

Abstract

For investigation of electron transport on the nanoscale, a system possessing asimple-to-interpret electronic structure is composed of alkane chains bridging two electrodesvia end groups; to date, the majority of experiments and theoretical investigationson such structures have considered thiols bonding to gold electrodes. Recentlyexperiments show that well-defined molecular conductances may be resolved if the thiolend groups are replaced by amines. In this theoretical study, we investigate thebonding of amine groups to gold clusters and calculate electron transport across theresulting tunnel junctions. We find very good agreement with recent experiments foralkane diamines and discuss differences with respect to the alkane dithiol system.