Surface Driven Bulk Reconstruction of Gold Nanorods

Yanting Wang, S. Teitel, Christoph Dellago

Published 2004-10-18Version 1

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.