Abstract
The reaction paths are analyzed, by an ab initio molecular orbital method, for the surface reaction systems 2H + H 2O/Si(1 0 0)-(2×1) and H 2O + H/Si(1 0 0)-(2×1), in which SiH 2 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.
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