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Adsorption of atomic and molecular oxygen and desorption of silicon monoxide on si(111) surfaces

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 59, Issue: 3, Page: 2332-2340
1999
  • 40
    Citations
  • 0
    Usage
  • 17
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    40
    • Citation Indexes
      40
  • Captures
    17

Article Description

Quantum chemical theoretical calculations were performed to investigate the adsorption reaction of an (Formula presented) molecule or an O atom with a single dangling bond on the Si(111) surface and the desorption reaction of SiO gas from the O-adsorbed Si surface. The dissociative reaction of an (Formula presented) molecule requires an activation energy of (Formula presented) whereas no potential-energy barrier exists in the reaction of an O atom. The most stable O-adsorbed species has a Si-O-Si bridging configuration. This configuration is formed by a conversion from the preceding metastable species where an O atom directly attaches to a surface dangling bond. It was revealed in the SiO desorption that the dissociation of two Si-Si bonds and one Si-O bond was responsible for the SiO generation. The activation energy of each dissociation was estimated to be (Formula presented) and (Formula presented) respectively. In addition, the consistency of the theoretical calculations for the kinetics of the oxygen adsorption and subsequent SiO desorption was examined under change in the size of the computational model clusters. © 1999 The American Physical Society.

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