Eur. Phys. J. D 24, 311-314 (2003)
https://doi.org/10.1140/epjd/e2003-00179-4

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 mottet@crmc2.univ-mrs.fr

Received: 10 September 2002
Published online: 3 July 2003

Abstract

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.