Adatom-dimer interaction on the Si(001)-2 × 1 surface

Abstract

We use a modified form of the Stillinger-Weber potential to obtain the binding sites and diffusion barriers of a Si adatom in the vicinity of single F and B type dimers on the Si(001)-2 × 1 surface. We find that both kinds of dimer provide good sinks for adatoms and are therefore ideal nucleation sites, provided the temperature is not too high as to induce dimer breaking. Our results also show that adatoms can be trapped in non-lattice sites surrounding the F type dimer, leading to a disordering of the growing epitaxial film. Monte Carlo simulated annealing indicates that adatoms at these "defect" sites are vertically displaced with respect to those adsorbed on the epitaxial sites, giving rise to step structures that closely resemble those proposed by Falta and Henzler [Surf. Sci 269/270 (1992) 14] to account for their SPA-LEED results. © 1994.