The structure of Pd clusters adsorbed on MgO(001) is determined by a combination of global optimization methods using semiempirical potentials and density functional calculations. The transition to fcc clusters with (001) epitaxy is shown to take place in the size range 10 <= N <= 15 atoms. Truncations of vertices and basal corners in fcc epitaxial clusters proceed in parallel, while overhangs are already formed at small sizes, below 30 atoms.
Epitaxy, truncations, and overhangs in palladium nanoclusters adsorbed on MgO(100).
Barcaro G;Fortunelli A;
2007
Abstract
The structure of Pd clusters adsorbed on MgO(001) is determined by a combination of global optimization methods using semiempirical potentials and density functional calculations. The transition to fcc clusters with (001) epitaxy is shown to take place in the size range 10 <= N <= 15 atoms. Truncations of vertices and basal corners in fcc epitaxial clusters proceed in parallel, while overhangs are already formed at small sizes, below 30 atoms.File in questo prodotto:
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