Structure and conductance histogram of atomic-sized Au contacts

TL;DR

This paper combines molecular dynamics and conductance calculations to analyze gold atomic contacts, revealing that histogram peaks are due to single-atom contacts and chains, not conductance quantization.

Contribution

It introduces a combined simulation approach to explain conductance histogram peaks in gold contacts, emphasizing mechanical-electrical interplay over quantization effects.

Findings

Peaks are due to single-atom contacts and chains.

Histogram peaks are not solely from conductance quantization.

Results align with experimental channel transmission data.

Abstract

Many experiments have shown that the conductance histograms of metallic atomic-sized contacts exhibit a peak structure, which is characteristic of the corresponding material. The origin of these peaks still remains as an open problem. In order to shed some light on this issue, we present a theoretical analysis of the conductance histograms of Au atomic contacts. We have combined classical molecular dynamics simulations of the breaking of nanocontacts with conductance calculations based on a tight-binding model. This combination gives us access to crucial information such as contact geometries, forces, minimum cross-section, total conductance and transmission coefficients of the individual conduction channels. The ensemble of our results suggests that the low temperature Au conductance histograms are a consequence of a subtle interplay between mechanical and electrical properties of these nanocontacts. At variance with other suggestions in the literature, our results indicate that the peaks in the Au conductance histograms are not a simple consequence of conductance quantization or the existence of exceptionally stable radii. We show that the main peak in the histogram close to one quantum of conductance is due to the formation of single-atom contacts and chains of gold atoms. Moreover, we present a detailed comparison with experimental results on Au atomic contacts where the individual channel transmissions have been determined.