The equilibrium locations of B on the steps of the (100) surface were studied by using the Hartree-Fock method at the semi-empirical level. The step was represented by a cluster of Si atoms whose dangling bonds were saturated by H atoms. The B impurity was moved in the step, in substitutional and interstitial positions, and the optimum configuration of the step containing the impurity was evaluated via steepest-descent energy minimization. The study was focussed on the dependence of the properties of the B-step interaction on the shape of the step. These effects were analysed in the light of the features of B which was absorbed on the flat surfaces and in the bulk.

Boron Impurities on a Vicinal Si(100) Surface - a Study of Structural Properties and Binding Energies. A.M.Mazzone: Philosophical Magazine Letters, 2002, 82[4], 207-16