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 Pd-n 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 mu(B). 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. (C) 2009 Elsevier B.V. All rights reserved.