Effects of relative orientation of the molecules on electron transport in molecular devices

TL;DR

This study investigates how the relative orientation of molecules affects electron transport in molecular devices, revealing that orientation can significantly alter conductance and current depending on the specific metal clusters used.

Contribution

It provides a comparative analysis of electron transport in molecular devices with different metal clusters and orientations using density functional theory and Green's function methods.

Findings

Orientation significantly influences conductance and current.

Different metal clusters respond oppositely to orientation changes.

Transport properties depend on molecular configuration.

Abstract

Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer Au$_{7}$ and Ag$_{3}$ clusters sandwiched between the Al(100) electrodes are studied. In each device, two typical configurations with the clusters parallel and vertical to the electrodes are considered. It is found that the relative orientation affects the transport properties of these two devices completely differently. In the Al(100)-Au$_7$-Al(100) device, the conductance and the current of the parallel configuration are much larger than those in the vertical configuration, while in the Al(100)-Ag$_{3}$-Al(100) device, an opposite conclusion is obtained.