Reconstruction of the Si(113) surface

The tight-binding molecular dynamics method is used to study reconstructions of the Si(113) surface. Comparisons of tight-binding total energies of the 3x1 and 3x2 reconstructed surfaces as well as the bulk terminated and the fully relaxed 1x1 surfaces show that the 3x2 reconstructed surface is the most stable structure at low temperature. However, the 3x1 reconstructed surface should dominate at higher temperature. A transition from the 3x2 phase to the 3x1 phase is predicted to occur at about 750 K, which is in agreement with experimental observations.