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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
  • 16
    Citations
  • 0
    Usage
  • 8
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    16
    • Citation Indexes
      16
  • Captures
    8

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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