A coherent relation between structure and conduction of infinite atomic wires

We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminium wires in the process of their elongation, based on first-principles molecular-dynamics simulations using the real-space finite-difference method. Our study predicts that the single-row gold wire ruptures up to form a dimer coupling structure when the average interatomic distance increases up to more than 3.0 Angstrom, and that the wire is conductive before breaking but changes to an insulator at the rupturing point. In the case of the aluminium wire, it exhibits a magnetic ordering due to the spin polarization, and even when stretched up to the average interatomic distance of 3.5 Angstrom, a dimerization does not occur and the wire keeps a metallic nature.