V. Milman et al., LARGE-SCALE AB-INITIO STUDY OF THE BINDING AND DIFFUSION OF A GE ADATOM ON THE SI(100) SURFACE, Physical review. B, Condensed matter, 50(4), 1994, pp. 2663-2666
We identify the binding sites for adsorption of a single Ge atom on th
e Si(100) surface using ab initio total-energy calculations. The theor
etical diffusion barriers are in excellent agreement with experimental
estimates. Using a large supercell we resolve the controversy regardi
ng the binding geometry and migration path for the adatom, and investi
gate its influence on the buckling of Si dimers. We find that the adat
om induces a buckling defect that is frequently observed using scannin
g tunneling microscopy, indicating that the study of a single adatom m
ay be experimentally accessible.