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.
Keywords
Cite
@article{arxiv.cond-mat/0212545,
title = {Coherent Relation between Structure and Conduction of Infinite Atomic Wires},
author = {Tomoya Ono and Hideki Yamasaki and Yoshiyuki Egami and Kikuji Hirose},
journal= {arXiv preprint arXiv:cond-mat/0212545},
year = {2009}
}
Comments
10 pages and 6 figures. accepted to Nanotechnology