Computational Analysis of Atomic Distribution in Bimetallic Clusters

This work presents a new method to determine the organization of the atoms inside and on the surface of bimetallic clusters based on results obtained from classical molecular dynamics simulations. We focus on clusters of Pt/Pd of 2nm and 4nm at various compositions and temperatures. The new method consists in fixing a guest atom below the cluster aligned with its center; this guest atom behaves like a reference point from which using the radial distribution function is possible to know the atomic distribution in the cluster and make conclusions about important properties like surface segregation as a function of temperature.