Two-Stage Formation Model and Helicity of Gold Nanowires

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.

arXiv comment4 pages, 4 figures. To appear in Phys. Rev. Lett. A PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.html

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• Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation
• Ill-Contact Effects of d-Orbital Channels in Nanometer-Scale Conductor
• A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
• Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer