Theoretical study of the structures of MgO(100)-supported Au clusters

摘要

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(100) surface. Based on a potential energy surface (PES) fitted to the first-principle calculations, an effective approach was derived to model the Au-MgO(100) 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(100) surface possess an ordered layered fcc epitaxial structure.