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

Reconstruction of the Si(113) Surface. Y.P.Feng, T.H.Wee, C.K.Ong, H.C.Poon: Physical Review B, 1996, 54, 4766-73