The role of first neighbors geometry in the electronic and mechanical properties of atomic contacts

TL;DR

This study combines experiments, simulations, and DFT calculations to explore how the geometry of first neighbors influences the electronic and mechanical properties of atomic contacts in gold, silver, and copper.

Contribution

It introduces novel data analysis methods that precisely relate atomic geometry to electronic transmission in atomic contacts.

Findings

Number of first neighbors significantly affects electronic properties.

Geometry influences contact formation and resulting electronic characteristics.

Differences between metals are explained by neighbor geometry effects.

Abstract

We study in detail, by experimental measurements, atomistic simulations and DFT transport calculations, the process of formation and the resulting electronic properties of atomic-sized contacts made of Au, Ag and Cu. Our novel approaches to the data analysis of both experimental results and simulations, lead to a precise relationship between geometry and electronic transmission. We reestablish the significant influence of the number of first neighbors on the electronic properties of atomic-sized contacts. Our results allow us also to interpret subtle differences between the metals during the process of contact formation as well as the characteristics of the resulting contacts.