Reconstruction of the Si(113) surface

Abstract

The tight-binding molecular dynamics method is used to study reconstructions of the Si(113) surface. Comparisons of tight-binding total energies of the 3×1 and 3×2 reconstructed surfaces as well as the bulk terminated and the fully relaxed 1×1 surfaces show that the 3×2 reconstructed surface is the most stable structure at low temperature. However, the 3×1 reconstructed surface should dominate at higher temperature. A transition from the 3×2 phase to the 3×1 phase is predicted to occur at about 750 K, which is in agreement with experimental observations.