Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations

Atomic configurations of Pd substituents on the Au(1 1 1) and Au(1 0 0) surfaces are investigated by density functional periodic calculations, including relaxation effects. Pd atoms are found to form second neighbor ensembles on PdAu(1 1 1) and PdAu(1 0 0). The effects of alloying on the d-bands of the neighboring Au atoms are negligible. These special ensembles are of interest in the field of heterogeneous catalysis because of their ability to confine reactants in a small region.