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 magneticconfigurations are investigated. Results obtained using five different phenomenologicalmany-body potentials (implemented in combination with a genetic algorithm search) arerefined by means of various density functional theory (DFT) techniques. The agreementand differences between the results obtained with our procedure, using these fivepotentials, are displayed in detail. While phenomenological potentials yield valuesthat approach the minimal energies of larger clusters, as compared with DFTresults, they fail to predict the right symmetry group for some of the clusters withN>14. We find that the minimal energy configurations are not necessarily associated with highsymmetry of the atomic arrangement. Actually, several cases of previously overlooked lowsymmetry structures turn out to have lower energies than more symmetric ones.
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