First principle calculations of yttrium-doped palladium clusters

Abstract

Abstract Using density-functional methods to study yttrium-doped palladium clusters, Pd n − 1 Y ( n = 2 – 9 ) and Pd n − 2 Y 2 ( 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 μ 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.