Da. Mccormack et al., Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection, CHEM P LETT, 328(4-6), 2000, pp. 317-324
We perform a quantum study of the dissociative adsorption of H-2 molecules
on the Cu(100) surface. By calculating the reaction probability at specific
surface sites, we find that, even at low collision energies, reaction is n
ot necessarily dominated by the site with the lowest potential barrier to r
eaction. By controlling the vibration and collision energy of the molecules
one could, in principle, selectively induce reaction at different specific
surface sites, probing them individually. We also suggest an experiment th
at could provide additional evidence for our predictions. (C) 2000 Elsevier
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