Surface Driven Bulk Reconstruction of Gold Nanorods
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.
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