Abstract
We have investigated the effect of single atomic height steps on the reactivity of F2 molecules with a clean Si(100)-2×1 reconstructed surface via molecular dynamics simulations using an ab initio derived Stillinger–Weber-type potential. Of the three types of single atomic height steps thought to commonly exist on Si(100) surfaces, the presence of the lower energy SA and SB rebonded steps had a negligible effect on reactivity compared to the perfect (100) surface while the higher energy SB′ nonbonded step slightly increased the adsorption probability. These results suggest that current discrepancies between experimental observations and theoretical predictions of the partitioning between reaction channels for F2 reacting with the Si(100) surface are not due to the presence of steps on the silicon surface in the laboratory.
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