Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh

The adsorption of small Au-n (n = 2-4) clusters on the h-BN/Rh(111) nanomesh is studied by means of density functional theory calculations. We demonstrate that for these small gold clusters a linear geometry is most stable, where all Au atoms bind to underlying B atoms in the pores of the 13 x 12 h-BN/Rh(111) nanomesh. However, other geometries have similar adsorption energies of more than 2 eV/atom. All Au atoms in these clusters are still negatively charged and thus might be catalytically active. Their partial density of states are significantly narrower and at smaller binding energies as compared to a Au(111) surface.