The tight-binding molecular dynamics method was used to study the reconstruction of the (113) surface. Comparison of the tight-binding total energies of the 3 x 1 and 3 x 2 reconstructed surfaces, as well as of the bulk-terminated and fully-relaxed 1 x 1 surfaces, showed that the 3 x 2 reconstructed surface was the most stable one at low temperatures. However, the 3 x 1 reconstructed surface was expected to predominate at higher temperatures. A transition from the 3 x 2 phase to the 3 x 1 phase was predicted to occur at about 750K. This prediction was in agreement with experimental observations.

Y.P.Feng, T.H.Wee, C.K.Ong, H.C.Poon: Physical Review B, 1996, 54[7], 4766-73