DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters

Abstract

The Mexican Enhanced Genetic Algorithm (MEGA) has been used to study the structural and energetic properties of Pd, Ni and Ni-Pd nanocluster structures with 3-10 atoms. Density functional theory (DFT) calculations have been performed to in- vestigate the structural behaviour, spin magnetic moments and stability as a function of cluster size and composition. Various stability criteria (e.g binding energies, second di erences in energy and mixing/excess energies) have been used to evaluate the ener- getics, structures and tendency to segregation in sub-nanometre Ni-Pd clusters. The ability of the approach in searching for global minima (i.e. the lowest energy isomers) has been assessed using a systematic homotop search of mono-substituted clusters and the preferred doping sites.