Coherent Relation between Structure and Conduction of Infinite Atomic Wires

Abstract

We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminum 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 A, and that the wire is conductive before breaking but changes to an insulator at the rupturing point. In the case of the alumi-num wire, it exhibits a magnetic ordering due to the spin polarization, and even when stretched up to the average interatomic distance of 3.5 A, a dimerization does not oc-cur and the wire keeps a metallic nature.

10 pages and 6 figures. accepted to Nanotechnology

References in corpus (4)

• Formation and manipulation of a metallic wire of single gold atoms
• Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
• Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface
• Direct Minimization Generating Electronic States with Proper Occupation Numbers

Cited by in corpus (4)

• Magnetism in Atomic-Sized Palladium Contacts and Nanowires
• Electronic transport in iron atomic contacts: from the infinite wire to realistic geometries
• First-Principles Study on Peierls Instability in Infinite Single-Row Al Wires
• Magnetic orderings in Al nanowires suspended between electrodes