The formation and diffusion of a vacancy in a silver nanocluster were studied via a combination of first-principles and statistical mechanics simulations. A 38-atom truncated-octahedral arrangement and its homologue with 37 Ag atoms and one vacancy were considered, and density-functional calculations were performed to derive the energies of the local minima and the energy barriers connecting them. These data were then used as an input for a study of the system dynamics via a kinetic Monte Carlo algorithm, evaluating site occupancies, diffusion coefficient and equilibration time. It was found that vacancy formation and diffusion represents a viable path for atom-atom exchange in these conditions

Simulation of Vacancy Diffusion in a Silver Nanocluster. F.Taherkhani, F.R.Negreiros, G.Parsafar, A.Fortunelli: Chemical Physics Letters, 2010, 498[4-6], 312-6