Lysgaard, Steen1; Landis, David Dominic3; Bligaard, Thomas4; Vegge, Tejs1
1 Department of Energy Conversion and Storage, Technical University of Denmark2 Atomic scale modelling and materials, Department of Energy Conversion and Storage, Technical University of Denmark3 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark4 Department of Physics, Technical University of Denmark
The long-term stability of binary nanoparticles and clusters is one of the main challenges in the development of novel (electro-)catalysts for e.g. CO2 reduction. Here, we present a method for predicting the optimal composition and structure of alloy nanoparticles and clusters, with particular focus on the surface properties. Based on a genetic algorithm (GA) we introduce and discuss efficient permutation operations that work by interchanging positions of elements depending on their local environment and position in the cluster. We discuss the fact that in order to be efficient, the operators have to be dynamic, i.e. change their behavior during the course of an algorithm run. The implementation of the GA including the customized operators is freely available at http://svn.fysik.dtu. dk/projects/pga.
Topics in Catalysis, 2014, Vol 57, Issue 1-4, p. 33-39