Surface reconstruction precursor to melting in Au309 clusters

Abstract

The melting of gold cluster is one of essential properties of nanoparticles and revisited to clarify the role played by the surface facets in the melting transition by molecular dynamics simulations. The occurrence of elaborate surface reconstruction is observed using many-body Gupta potential as energetic model for 309-atom (2.6 nm) decahedral, cuboctahedral and icosahedral gold clusters. Our results reveal for the first time a surface reconstruction as precursor to the melting transitions. The surface reconstruction lead to an enhanced melting temperature for (100) faceted decahedral and cuboctahedral cluster than (111) faceted icosahedral gold cluster, which form a liquid patch due to surface vacancy.