General segregation and chemical ordering in bimetallic nanoclusters through atomistic view points

TL;DR

This paper predicts general trends for surface segregation and chemical ordering in bimetallic nanoclusters based on atomic properties, verified through simulations on large systems, providing insights into stable configurations.

Contribution

It introduces a predictive model for chemical ordering in bimetallic clusters based on atomic properties and validates it with large-scale simulations.

Findings

Surface segregation depends on atomic properties and periodic table positioning.

Predicted stable configurations for various bimetallic systems.

Validated trends with simulated annealing on 561-atom clusters.

Abstract

We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of an atom in a cluster, energetically most favorable sites for a guest atom on a pure metal cluster is determined. It is predicted that for adjacent elements in a row of the periodic table, the bimetallic system would be more stable if the component with smallest valence electron density is placed on the surface. On the contrary, for well separated components in the periodic table, the bimetallic cluster would be more stable if the component with the smallest core electron density is placed inside. Such chemical {\bf ordering trends} in the lowest energy configurations of Pt-Au, Pt-Pd and Pt-Ni binary alloy clusters are verified for their 561 atom systems through simulated annealing process. It is predicted that the Ir, Rh, Ni, Pd atoms would tend to be located inside the Ir-Pt, Rh-Pd, Ni-Cu and Pd-Ag bimetallic nanoclusters, respectively.