Monte Carlo simulation of surface segregation in nanoparticles

Abstract

An analysis of surface segregation of Au-Ti alloy nanoparticle (atomic ratio 1:1) is carried out using Monte Carlo simulation with the energetics described by Bozzolo-Ferrante-Smith method. The surface compositions of Au in Au-Ti nanoparticles are calculated based on the simulation that takes into account the size effect. The segregated surface compositions of Au in the Au-Ti binary alloy single-crystal nanoparticles (with particle diameter of 10-100 nm) are observed to be larger than that of the corresponding bulk single crystal (with the particle diameter > 100 nm). The details of Monte Carlo simulation and the calculated surface compositions due to segregation are discussed.