화학공학소재연구정보센터
Journal of Vacuum Science & Technology A, Vol.12, No.4, 2235-2239, 1994
Influence of Single Atomic Height Steps on F2 Reactions with Si(100)-2X1
We have investigated the effect of single atomic height steps on the reactivity of F2 molecules with a clean Si(100)-2X1 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 S(A) and S(B) rebonded steps had a negligible effect on reactivity compared to the perfect (100) surface while the higher energy S(B)’ 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.