An analysis was made of the energetics of possible candidates for a structural model of the (3 x 3) reconstruction of the α-SiC(0001) surface. The analysis was based upon quantum chemical calculations of MNDO type (AMl parameterization). The results indicated that, of the models tested, the model of Starke et alia (1998) was the only energetically feasible model for the reconstruction. Moreover, Si atoms in this and other structures of lower Si coverage appear to be bonded to the stoichiometric surface more strongly than were single Si adatoms in the (√3 x √3) pattern. The last result confirmed the experimental findings of Tsukamoto et alia (1997) that Si adatoms were not likely candidates for the structural elements making up the (√3 x √3) reconstruction.

Energetics of the α-SiC(0001)-(3 x 3) Surface Reconstruction. P.Badziag: Surface Science, 1998, 402-404, 822-6