First principle calculations of yttrium-doped palladium clusters

Using density-functional methods to study yttrium-doped palladium clusters, Pdn−1Y(n=2–9) and Pdn−2Y2(n=3–9), 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 1 μB1 μB. 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.