Density-functional study of palladium-doped small gold clusters

Abstract

We have performed plane-wave pseudopotential calculations based on density-functional formalism with the generalized gradient approximation to study the atomic and electronic structure of neutral and charged palladium-doped gold clusters ${\mathrm{Au}}_{n}\mathrm{Pd}$ $(n=1,4).$ We observe odd-even oscillations in highest occupied and lowest unoccupied molecular-orbital gaps and in the electron affinities, the latter in conformity with recent photoemission experiments of Koyasu et. al. The atomic structure and stability of these clusters are discussed.