The structures and transformations on Si 113/surface

The surface structures of the Si 113.- 1=1., Si 113.- 3=1.and Si 113.- 3=2.have been studied theoretically by means of an ab initio quantum chemical CNDO method. We address not only the importance of the surface energy but also the energy minimization and the barrier height in the different structural conversion. We found that 1. the relaxed Si 113.- 1=1.structure; 2.the Si 113.- 3=1.close to the Si 113.Ranke 3=1.-2 model; 3.the atomic positions of Si 113.- 3=2.corrugated arrangement. q1997 Elsevier Science B.V