Surface Driven Bulk Reconstruction of Gold Nanorods

TL;DR

This study uses molecular dynamics to investigate how surface roughening influences the shape and stability of gold nanorods, revealing that surface facet energetics drive structural transformations.

Contribution

It introduces a surface-driven approach to understanding bulk reconstruction in gold nanorods through detailed molecular dynamics simulations.

Findings

Surface {110} facets roughen during heating.

Shape transformation occurs to reach a stable configuration.

Surface energetics govern nanorod stability.

Abstract

Molecular dynamic simulations are used to study the heating of a gold nanorod of 2624 atoms. We show that roughening of surface {110} facets leads to a shape transformation and structural rearrangement of surface and bulk atoms in the rod, in order to reach a more stable configuration. Our results show that the stability of the nanorod is governed by the free energetics of the surface facets.