Diffusion characteristics of gold clusters (consisting of 38, 79, 140 or 586 atoms) on two types of defective graphite surfaces, one with a one-layer deep hole and the other with a one-layer high step edge, were studied with the use of molecular dynamics simulations. The effects of the defects on the energetics of the cluster and on the diffusive trajectories were investigated. The simulations guide formulation of a simple analytic model that was demonstrated to provide an appropriate description of the energy and of the forces acting on a cluster diffusing on a graphite surface in the presence of defects.

Diffusion of Gold Clusters on Defective Graphite Surfaces. Yoon, B., Luedtke, W.D., Gao, J., Landman, U.: Journal of Physical Chemistry B, 2003, 107[24], 5882-91