Abstract
Adsorption of molecules on the surface has been studied by density-functional theory calculations. We find that the molecular adsorption is strongly site selective: the active site is Si adatoms. Si restatoms appear repulsive towards molecules, contrary to experimental suggestions and a recent theoretical prediction. The adsorbed molecule on an adatom undergoes a low-barrier dissociation process, which is readily activated by an adatom backbond breaking and ends up with capping an adjacent restatom by the dissociated H species. We also find that the 2-to-1 adatom-restatom population ratio of makes the precursor-mediated dissociation process self-limiting and becomes the origin of the intriguing experimental reaction behavior, an early saturation of restatom features and a partial saturation of adatom features.
- Received 18 July 2003
DOI:https://doi.org/10.1103/PhysRevB.68.205307
©2003 American Physical Society