Melting of Gold Clusters: Icosahedral Precursors

Abstract

Investigations of the melting of gold nanocrystalline clusters, using molecular dynamics simulations, reveal that at elevated temperatures the melting process is punctuated by solid-to-solid structural transformations from the low-temperature optimal structures (a truncated octahedron for ${\mathrm{Au}}_{459}$, and a truncated decahedron for ${\mathrm{Au}}_{146}$) to icosahedral structures, occurring as precursors to the melting transitions. These precursors are intrinsic to the thermodynamics of the clusters and are not the result of extrinsic effects, such as charging and electrostatic interactions.