Au603 and Au675 cluster structures with (100) facets supported on MgO(010) surfaces

Structural changes of Au clusters respectively containing 603 and 675 atoms with their (100) facts supported on MgO(010) surfaces at 5 K have been investigated by molecular-dynamics simulations on the atomic interchange potentials of the metal/MgO interface, which parameters are from the Ab initio energies using Chen-Möbius inversion method. As the interaction time evolves, the structural changes accompanying with atom movements are determined by decomposing peaks of pair distribution functions (PDFs) according to the pair analysis (PA) technique, and local structure patterns are identified for the supported clusters. It is shown that there exist deformation processes of the two Au clusters to adjust their atom distances owing to atom misfits among the clusters and the MgO support. Concerning these supported clusters, the obtained results reveal how the cluster size and the interaction affect the structural changes in the interaction between the supported cluster and the MgO support.