Ab initio total-energy calculations were used to study the various possible structures resulting from surface reconstruction of the Si(001) surface due to half a monolayer coverage of adsorbed B. The ranking of energies for the different structures considered could be attributed to strain- concentration. The structures that were found to have the lowest energy were compared with the results of a scanning tunnelling microscopy study. None of the structures, including those suggested by scanning tunnelling microscopic work, accounted satisfactorily for the reported scanning tunnelling microscopic features.

Si(001)/B Surface Reconstruction. J.Chang, M.J.Stott: Physical Review B, 1996, 53, 13700-4