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.
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