Geometry and Conduction of an Infinite Single-Row Gold Wire

Abstract

We investigate the relation between the geometrical structure and electrical conduction of an infinite single-row gold wire in the process of its elongation using first-principles molecular-dynamics simulations based on the real-space finite-difference method. This relation has not been explicitly explained by experiments yet. Our theoretical study predicts that the single-row gold wire ruptures when the average interatomic distance increases to more than 0.30 nm, and that the wire is conductive before breaking but changes to insulator at the rupturing point.