A method for predicting basins in the global optimization of nanoclusters with applications to AlxCuy alloys

Abstract

The problem of obtaining the geometrical configuration of a molecule that minimizes its potential energy is a very complicated one for a series of applications, ranging from determining the structure of biological macromolecules to nanoclusters of atoms. Global optimization tools are available for this task, and many of them are based in performing successive local optimizations, where the starting geometries for these steps are determined by an intelligent algorithm. Here we develop a method to save computing time in the optimization of nanoclusters by predicting if a given minimum has been previously visited during local optimization steps. Our application to Cu–Al nanoalloys indicates that it is possible to save a substantial amount of computational cost. The application also reveals new promising Al_xCu_y clusters and explain their stabilities in terms of the jellium model.