Puckered Si(113) 3 x 1 and 3 x 2 models topologically similar to Ranke’s (3 x 1) model were found from ab initio pseudopotential total-energy-minimization calculations. The experimental observations of coexistence of and ready transition between 3 x 1 and 3 x 2 reconstructions were supported by their small energy differences and similar topology. Puckering produced semiconducting electronic band structure with a gap around 1eV in agreement with photoelectron spectroscopy. The transformation of the 3 x 2 structure into a (3 x 1)-H structure upon H adsorption observed experimentally was confirmed by relaxation calculations. Scanning tunnelling microscopy images were discussed.

Puckering Models for the Si(113) Surface Reconstruction. J.Wang, A.P.Horsfield, D.G.Pettifor, M.C.Payne: Physical Review B, 1996, 54, 13744-7