Conductance through a single atom

In this paper we present an analysis of conduction through a single atom between two metal electrodes. Based on ab initio total-energy and electronic-structure calculations, and molecular-dynamics simulations using the embedded-atom model, we show that the conductance through an atom depends on the electronic structure of both the single atom and the metal electrodes, as well as the binding structure between the single atom and the surfaces of the metal electrodes. Our results enable us to interpret experimental results obtained by using a mechanical break junction on atomic-scale wires. © 1997 The American Physical Society.