Abstract

The zero-temperature minimal energy structure of small free-standing Pd clusters (14 = N = 21, where N is the number of atoms in the cluster), their characteristics and their magnetic configurations are investigated. Results obtained using five different phenomenological many-body potentials (implemented in combination with a genetic algorithm search) are refined by means of various density functional theory (DFT) techniques. The agreement and differences between the results obtained with our procedure, using these five potentials, are displayed in detail. While phenomenological potentials yield values that approach the minimal energies of larger clusters, as compared with DFT results, they fail to predict the right symmetry group for some of the clusters with N > 14. We find that the minimal energy configurations are not necessarily associated with high symmetry of the atomic arrangement. Actually, several cases of previously overlooked low symmetry structures turn out to have lower energies than more symmetric ones.