Empirical Stillinger-Weber-Dodson potentials were used to study Si(100) reconstruction using molecular dynamics simulations. The potentials gave symmetrical dimers for the 2 x 1 reconstruction on the Si(100) surface. The calculated reconstruction energies were in good agreement with those given by total-energy density-functional calculations. The model potentials were also used to study the Pandey defect-reconstruction model and the Northrup dimer-plus-chain model. It was found that the Pandey defect reconstruction was energetically comparable with the dimer reconstruction. The simulations gave much higher energies for the dimer-plus-chain reconstruction, making it energetically unfavourable on the Si(100) surface.

Model-Potential-Based Simulation of Si(100) Surface Reconstruction. K.E.Khor, S.D.Sarma: Physical Review B, 1987, 36, 7733-6