First principle calculations of yttrium-doped palladium clusters Original Research Article

Using density-functional methods to study yttrium-doped palladium clusters, image and image, different stable geometrical configurations originating from one and two Y-atom substitutions in parent Pdn clusters have been investigated. The calculated fragmentation energies manifest that the two sequences of doped clusters both have enhanced stabilities. All singly-doped isomers have the total magnetic moments of about image. For doubly-doped clusters, all isomers are nonmagnetic. Such regularities have not been previously observed to the best of our knowledge. The Y atoms of both doped cluster sequences prefer to occupy sites with the largest coordination number. For all the Y-doped Pd clusters, singly-doped clusters would be applied to use as catalyzers with more possibilities.