Theoretical Study of Electrical Conduction Through a Molecule Connected to Metallic Nanocontacts

TL;DR

This paper provides a theoretical analysis of electron transport through a benzene-dithiolate molecule connected to gold nanocontacts, modeling various tip geometries and calculating conductance using the Landauer approach.

Contribution

It introduces a detailed theoretical model of molecular conduction incorporating different tip geometries and multi-channel leads, extending previous simplified models.

Findings

Conductance varies with tip geometry and molecule-cluster interaction.

Multi-channel lead models provide more realistic conductance predictions.

Theoretical results are compared with experimental data.

Abstract

We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled by representing the tips of the Au contacts as two atomic clusters and treating the molecule-cluster complex as a single entity in an extended Huckel tight binding scheme. We model the tips using several different cluster geometries. An ideal lead is attached to each cluster, and the lead to lead transmission is calculated. The role of the molecule-cluster interaction in transport is analyzed by using single channel leads. We then extend the calculations to multi-channel leads that are a more realistic model of the tip's environment. Using the finite-voltage, finite temperature Landauer formula, we calculate the differential conductance for the different systems studied. The similarities and differences between the predictions of the present class of models and recent experimental work are discussed.