Abstract
AbstractThe chemical reaction of an O2 molecule on the Si(001) surfaces is studied by the ab initio molecular dynamics with the spin-polarized generalized gradient approximation. The dissociative adsorption of an O2 molecule has been found to occur over two adjacent Si(001) dimers with a spin flip-flop transition. The spin-state transition could cause a substantial retardation for dissociative adsorption of an O2 molecule. The C-type defect after chemisorption of a dissociated O2 molecule, however, shows a spin-triplet state, indicating a barrier-less dissociative chemisorption. These results explain well the overall aspects including preferential oxidation of C-type defects found by recent experimental reports.
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