Abstract
The mechanisms for the complete decomposition of water molecules on the Si (111)-7 × 7 surface were investigated theoretically. The reaction pathways for dissociation of four water molecules over the adatom and rest atom sites were calculated using the density functional theory (DFT) in conjunction with the B3LYP functional. The calculated results demonstrated that the initial OH bond dissociation from the first H2O to form the adsorbed OH species is more preferential on the adatom site (Sia) than the rest atom site (Sir) of Si (111)-7 × 7. Four water molecules dissociate successively over the adatom site, backbonds of adatoms which are saturated by OH species can reasonably be the place of insertion of oxygen atoms, yielding a tetrahedral SiO4 structure with one on top and three inserted oxygen atoms. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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