Using density-functional theory and a combination of growing-string and dimer method transition state searches, an investigation was made of the interaction of phosphorus atoms with the silicon (001) surface. Reaction pathways were deduced for 3 important processes: diffusion of phosphorus adatoms on the surface, incorporation of phosphorus adatoms into the surface and diffusion of the incorporated phosphorus atom within the surface. These reactions had direct relevance to nanoscale lithographic schemes capable of positioning single phosphorus atoms on the silicon surface.

Diffusion Pathways of Phosphorus Atoms on Silicon (001). J.M.Bennett, O.Warschkow, N.A.Marks, D.R.McKenzie: Physical Review B, 2009, 79[16], 165311