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The surface diffusion of Pt dimers on Wulff polyhedral clusters with 586-12934 atoms was studied by the embedded atom method. The minimum energy diffusion path and the corresponding energy barrier for dimer diffusion on cluster surfaces were determined through a combination of the quenched Molecular Dynamics and the Nudged Elastic Band method. It was found that the diffusion of a dimer across the step-edge by dissociation and consecutive single-atom exchange with the edge atoms, rather than diffusion over the edge as a unit. Therefore, the step can enhance the dissociation of the dimer. For small Wulff polyhedral clusters containing up to 2000 atoms, the energy barrier for dimer diffusion from the {111} to the {100} facet is almost equal to that for the single adatom diffusion on the flat {111} surface. From the calculated cluster size dependence of the energy barrier, we conclude that the Wulff polyhedral cluster is stable, as the cluster has more than about 2000 atoms.
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Yang, J., Hu, W. & Tang, J. Diffusion of Pt dimers on a Wulff polyhedral surface. Sci. China Phys. Mech. Astron. 54, 846–850 (2011). https://doi.org/10.1007/s11433-011-4304-2
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DOI: https://doi.org/10.1007/s11433-011-4304-2