Intermolecular interaction effect on the inelastic electron tunneling spectroscopy of bi-octane-monothiol junctions

Abstract The inelastic electron tunneling spectroscopy (IETS) of bi-octane-monothiol junctions is theoretically studied based on first-principles calculations. The results reveal that IETS is very sensitive to the vertical and lateral distance of the two molecules in the bimolecular junctions owing to the changes of interaction between the two molecules. It is further demonstrated that the transverse vibrational modes ν(C-H) around 0.38 V will be triggered when the two molecules are close to each other and open a new path for electron tunneling. Our theoretical results provide new insight into understanding the origin of the IETS peaks around 0.38 V.