Chemical Physics Letters, Vol.383, No.5-6, 523-527, 2004
Theoretical analysis of the oxygen insertion process in the oxidation reactions of H2O+H/Si(100) and 2H+H2O/Si(100): a molecular orbital calculation and an analysis of tunneling reaction
The reaction paths are analyzed, by an ab initio molecular orbital method, for the surface reaction systems 2H + H2O/Si(100)-(2 x 1) and H2O + H/Si(100)-(2 x 1), in which SiH2 Species with one or two oxygen atom-inserted back bonds have been observed as stable reaction products. The following results are obtained: The initial energy for the former system is 87.97 kJ/mol higher than the highest transition state energies with the HF/6-31 +G* level. In the latter system, the highest transition state is located 175.66 kJ/ mol higher than the initial energy, and tunneling effect plays an important role. (C) 2003 Elsevier B.V. All rights reserved.