Adsorption of diatomic molecules such as dihydrogen or dioxygen on clusters of transition metals such as nickel or platinum is reinvestigated theoretically. Calculations are performed on and systems using both SCF-MO and DFT methods. Results show that the most stable (minimal-energy) molecule-cluster structures are those undergoing the largest charge transfer from the cluster to the molecule and largest bond elongation of the molecule itself, suggesting a weakening of the bond through the interaction with the cluster.
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