Model-potential-based simulation of Si(100) surface reconstruction

We use recently derived empirical potentials of Stillinger and Weber, Tersoff, and Dodson to study Si(100) surface reconstruction employing molecular dynamics simulation. All of these potentials give symmetric dimers for the 2×{}1 reconstruction on the Si(100) surface. Our calculated reconstruction energies are in good agreement with those given by total-energy density-functional calculations. We also use the model potentials to study the defect-reconstruction model of Pandey and the dimer-plus-chain model of Northrup. We find the Pandey defect reconstruction to be energetically comparable with the dimer reconstruction. Our simulations give much higher energies for the dimer-plus-chain reconstruction, making it energetically unfavorable on the Si(100) surface.