Highly site-specific H2 adsorption on Vicinal Si(001) surfaces
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P. Kratzer, E. Pehlke, M. Scheffler, M.B. Raschke, U. Höfer
Physical review letters 81 (25), 5596
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Experimental and theoretical results for the dissociative adsorption of H2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilities at the step sites are found to exceed those on the terraces by up to 6 orders of magnitude. Density functional theory calculations indicate the presence of direct adsorption pathways for monohydride formation but with a dramatically lowered barrier for step adsorption due to an efficient rehybridization of dangling orbitals.