Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(1 1 1)

All-electron relativistic density functional calculations were used to investigate large octahedral and cuboctahedral palladium clusters, ranging from Pd₅₅ to Pd₁₄₆. A study was also performed on the adsorption of CO molecules on the (111) facets of these clusters. The discussion of size effects on interatomic distances and the cohesive energy of bare Pd nanoclusters was also presented.