Molecular dynamic simulations are used to study the structural stability of gold nanorods upon heating. We show that the global stability of the rod is governed by the free energetics of its surface. In particular, an instability of surface facets nucleates a bulk instability that leads to both surface and bulk reorganization of the rod. The surface reorganizes to form new, more stable, {111} facets, while the underlying fcc lattice completely reorients to align with this new surface structure. Rods with predominantly {111} facets remain stable until melting.
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Wang et al. (2005) studied this question.
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