A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

The differences in structural change between Au 225 and Au 369 clusters with their(111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface.The parameters are obtained from the ab initio energies using the Chen-Mo¨bius inversion method.Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms,owing to the misfit between the atom distances among the clusters and the substrates.The local structural changes are identified by atomic density profiles.