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

The Mexican enhanced genetic algorithm 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 investigate the structural behavior, spin magnetic moment, and stability as a function of cluster size and composition. Various stability criteria (for example, binding energies, second differences in energy, and mixing/excess energies) have been used to evaluate the energetics, structure, and tendency to segregation in sub-nanometer 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 monosubstituted clusters and the preferred doping sites.