Effect of epitaxial strain on the atomic structure of Pd clusters on MgO(100) substrate
A numerical simulation study
CRMC2-CNRS, Campus de Luminy, case 913, 13288 Marseille Cedex 9, France
Corresponding author: a email@example.com
Published online: 3 July 2003
Morphology and atomic structure of supported Pd clusters on MgO(100) substrate are investigated theoretically using a mixed approach: a semi-empirical potential for the metal bonding within the cluster and a potential fitted to ab initio calculations for the metal-oxide interaction. We find that the clusters adopt a truncated pyramidal morphology in agreement with experimental results. The detailed study of the epitaxial relation as a function of cluster size shows the existence of a critical size around 3 nm where elastic strain due to the misfit between the substrate and the deposit is released by the introduction of interfacial dislocations.
PACS: 68.47.Jn – Clusters on oxide surfaces / 61.46.+w – Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003