Molecular-dynamics analysis of deformation behaviors of gold nanowires

Abstract

Nanomaterials such as carbon nanotubes, semiconductor nanowires, and metallic nanowires have the electronic and mechanical properties peculiar to and useful to nanotechnological applications. Metallic nanowires have drawn much attention of researchers since a single-atom chain of gold atoms at a nanocontact between a STM probe tip and a metal surface was observed. They are promisingly applicable to wiring in nanocircuits. Understanding their deformation mechanism is essential to realization of such an application. In this molecular-dynamics study, deformation of gold nanowires under enforced elongation is addressed. Two kinds of model nanowires are prepared. The modified embedded-atom method potential is employed for calculating the interations between gold atoms. Before elongation, a model nanowire is equilibrated at a specified temperature. Then, the atoms at one end of the nanowire and moved translationally in the direction along the nanowire axis.