Wulff construction for alloy nanoparticles.

Abstract

The Wulff construction is an invaluable tool to understand and predict the shape of nanoparticles. We demonstrate here that this venerable model, which gives a size-independent thermodynamic shape, becomes size dependent in the nanoscale regime for an alloy and that the infinite reservoir approximation breaks down. The improvements in structure and energetic modeling have wide-ranging implications both in areas where energetics govern (e.g., nucleation and growth) and where the surface composition is important (e.g., heterogeneous catalysis).