An investigation was made of the effect of various dimer vacancy defects upon the reactivity of F2 molecules with a clean (100) 2 x 1 reconstructed surface. This was done by means of molecular dynamics techniques, using an  ab initio  derived Stillinger-Weber many-body potential. Simulations of a wide range of defective surfaces indicated that vacancy defects had a negligible effect upon the activity of F2 molecules with the Si surface. The simulations suggested that the density of accessible Si dangling bonds (the number of reactive surface sites) was the only critical factor which determined the reactivity of this highly exothermic surface reaction. Therefore, a defective (100) surface exhibited essentially the same reactivity towards F2 as did a perfect (100) 2 x 1 surface.

L.E.Carter, E.A.Carter: Surface Science, 1995, 323, 39-50