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 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. {} 1996 The American Physical Society.