Theoretical study of the structures of MgO(1 0 0)-supported Au clusters

A theoretical method, which combines the first-principle calculations and a canonical Monte Carlo (CMC) simulation, was used to study the structures of Au clusters with sizes of 25–54 atoms supported on the MgO(1 0 0) surface. Based on a potential energy surface (PES) fitted to the first-principle calculations, an effective approach was derived to model the Au–MgO(1 0 0) interaction. The second moment approximation to the tight-binding potential (TB-SMA) was used to model the Au–Au interactions in the CMC simulation. It is found that the Au clusters with sizes of 25–54 atoms supported on the MgO(1 0 0) surface possess an ordered layered fcc epitaxial structure.