A first-principles study of Ni Pd (n = 1 - 5) clusters.

A first-principle investigation of structures and properties of Ni Pd (n=1-5) clusters is presented. For this study, the linear combination of Gaussian-type orbitals auxiliary density functional theory (LCGTO-ADFT) method has been employed. In order to determine the lowest energy structures, several isomers in different spin multiplicities were studied, for each cluster size.