Role of first-neighbor geometry in the electronic and mechanical properties of atomic contacts

Abstract

We study in detail, via experimental measurements, atomistic simulations, and density functional theory transport calculations, the process of formation and the resulting electronic properties of atomic-sized contacts made of Au, Ag, and Cu. Our data analysis of both experimental results and simulations leads 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. This result allows us also to interpret subtle differences between the metals during the process of contact formation as well as the characteristics of the resulting contacts.