Two-Stage Formation Model and Helicity of Gold Nanowires

TL;DR

This paper proposes a two-stage model for the formation of helical gold nanowires, confirmed by quantum simulations, explaining their structure and potential for other metals, with insights into atomic processes and electronic effects.

Contribution

It introduces a novel two-stage formation model for helical gold nanowires, supported by quantum molecular dynamics simulations, explaining their structural magic numbers and atomic reconstruction processes.

Findings

Model explains magic numbers in helical nanowires

Reconstruction involves atom dissociation and slip deformation

Electronic effects influence formation processes

Abstract

A model for formation of helical multishell gold nanowires is proposed and is confirmed with the quantum mechanical molecular dynamics simulations. The model can explain the magic number of the helical gold nanowires in the multishell structure. The reconstruction from ideal non-helical to realistic helical nanowires consists of two stages: dissociations of atoms on the outermost shell from atoms on the inner shell and slip deformations of atom rows generating (111)-like structure on the outermost shell. The elementary processes are governed by competition between energy loss and gain by s- and d-electrons together with the width of the d-band. The possibility for the helical nanowires of platinum, silver and copper is discussed.