Reaction path for hydrogen adsorption and desorption on Si(100)-(2×1)
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 115, Issue: 14, Page: 6550-6556
2001
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Article Description
The adsorption and desorption mechanisms for hydrogen on Si were investigated using 1-dimer and 3-dimer cluster model of surfaces. It was found that adsorption/desorption occurs in a two-step process through a metastable dihydridelike intermediate. The effects of cluster size and basis set on the energetics were also investigated. Energetics from 3-dimer calculations were found to be in good agreement with experimental data for both the adsorption and desorption barriers.
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