Addimer diffusions on Si(100)

The diffusion pathways along the trough and between the trough and the dime r row on the Si(100) surface are investigated by tight-binding molecular dy namics calculations using the environment-dependent tight-binding silicon p otential and by ab initio calculations using the Car-Parrinello method. The studies discover new diffusion pathways consisting of rotation of addimer. The calculated energy barriers are in excellent agreement with experiment. The rotaional diffusion pathway between the trough and the dimer row is mu ch pathways by parallel and perpendicular addimer. as the energy barrier of the diffusion pathway by more energetically favorable than other diffusion The new pathway along the trough is nearly same dissociation of the addime r.