CONDUCTANCE THROUGH A SINGLE-ATOM

In this paper we present an analysis of conduction through a single at om between two metal electrodes. Based on ab initio total-energy and e lectronic-structure calculations, and molecular-dynamics simulations u sing the embedded-atom model, we show that the conductance through an atom depends on the electronic structure of both the single atom and t he metal electrodes, as well as the binding structure between the sing le atom and the surfaces of the metal electrodes. Our results enable u s to interpret experimental results obtained by using a mechanical bre ak junction on atomic-scale wires.