Theory of the adatom-induced reconstruction of the SiC(0001)√3×√3 surface

Based on first-principles total-energy calculations we have determined the chemical identity and adsorption site of the adatoms observed recently in scanning tunneling microscopy on the SiC(0001){}3×{}{}3 surface. The calculations indicate that Si adatoms are preferred over C adatoms for the entire allowed range of Si and C chemical potentials. In addition, we find that the adatoms prefer the T₄ site over the H₃ site for both Si and C. Based on these results we propose a model for the C-rich 6{}3×{}6{}3 reconstruction.