Coherent Relation between Structure and Conduction of Infinite Atomic Wires

TL;DR

This paper uses first-principles simulations to analyze how the structure of infinite gold and aluminum atomic wires affects their electrical conduction during elongation, revealing different rupture and conduction behaviors.

Contribution

It provides a detailed theoretical analysis of the structural and conductive properties of infinite atomic wires, highlighting differences between gold and aluminum during elongation.

Findings

Gold wires rupture and become insulators at >3.0 Å

Aluminum wires remain metallic and magnetically ordered at large elongations

Gold forms a dimer structure upon rupture, aluminum does not

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.