Abstract
We show on the basis of ab initio local-density-functional calculations (with generalized gradient corrections) that the dissociative adsorption of a ${\mathrm{H}}_{2}$ molecule on a $\mathrm{Rh}(100)$ surface is dominated by quantum-mechanical steering effects arising from the formation and modification of covalent metal- $\mathrm{H}$ bonds: As the molecule is lowered towards the surface, bond formation occurs first with the $s,{p}_{z}$, and ${d}_{{3z}^{2}{\ensuremath{-}r}^{2}}$ orbitals extending farthest from the surface. This attracts the molecule to the on-top position. Interaction with the ${t}_{2g}$ orbitals orients the axis of the molecule towards the bridge sites and drives the dissociation in a bridge-top-bridge configuration. Finally, bonding with the ${d}_{{x}^{2}{\ensuremath{-}y}^{2}}$ orbitals attracts the dissociated atoms to the fourfold hollows.
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