BACKBOND OXIDATION OF THE SI(001) SURFACE - NARROW CHANNEL OF BARRIERLESS OXIDATION

Oxidation of the Si(001) surface was studied by the first principles c alculation technique with spin-polarized gradient approximation, We ha ve clarified, the apparent barrierless reaction mechanism of the backb ond oxidation of the surface Si by incoming O-2 molecules. An O-2 mole cule does not attack directly the backbond but the oxidation occurs vi a metastable chemisorption states on the Si surface. We have also foun d that the triplet-to-singlet spin conversion is crucial in explaining the incident energy dependence of the sticking probability of O-2 mol ecules. [S0031-9007(98)05462-3].