Using the Stillinger-Weber potential, simulations were made of a single Si adatom diffusing on the Si(001) surface and single-layer Si(001) steps at 1000 to 1300K. A diffusion pathway was presented, for a single Si adatom diffusing on Si(001) along the direction perpendicular to the dimer rows, that could weaken the diffusion anisotropy. The process of single Si adatom diffusion across single-layer Si(001) steps was also investigated as well as the adatom diffusion pathways of step-flow and the transformation of single-layer into double-layer steps. The results showed that exchange between an adatom and a surface atom played an important role in adatom diffusion above 1000K.

Molecular Dynamics Simulations of Single Si Adatom Diffusion on the Si(001) Surface and across Single-Layer Si(001) Steps. Wang, C., Jia, Y., Wang, X., Li, X., Hu, X., Wang, S.: Modern Physics Letters B, 2008, 22[2], 117-25