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

C Sabater and W Dednam and MR Calvo and MA Fernandez and C Untiedt and MJ Caturla, PHYSICAL REVIEW B, 97, 075418 (2018).

DOI: 10.1103/PhysRevB.97.075418

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.

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