On the basis of first-principles total-energy calculations, a determination was made of the chemical identity and the adsorption site of adatoms which had recently been observed via scanning tunnelling microscopy of the (00•1) 3 x 3 surface. The calculations indicated that Si adatoms were preferred to C adatoms over the entire permitted range of Si and C chemical potentials. In addition, it was found that the adatoms preferred the T4 site to the H3 site, for both Si and C. A model was proposed for the C-rich 63 x 63 reconstruction.

J.E.Northrup, J.Neugebauer: Physical Review B, 1995, 52[24], R17001-4