Quantum chemical study on SiO desorption from a Si(111) surface

Akira Endou, Andras Stirling, Ryo Yamauchi, Ewa Broclawik, Momoji Kubo, Akira Miyamoto, Kazutaka G. Nakamura, Masahiro Kitajima

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9 Citations (Scopus)


SiO molecule formation during the oxidation of a Si(111) surface has been described for the first time by using the density functional method. The Si(111) surface was represented by an Si4H9 cluster. Searching for a stable chemisorption state of an oxygen atom we obtained a weakly stable on-top state and a stable bridging arrangement for the oxygen atom. Comparison of their structural and vibrational properties with experimental data supported their reliability as possible initial structures for SiO desorption. Energy curves for SiO desorption from these chemisorbed states were calculated. The energy curves indicated smooth desorption routes for both models. The theoretical activation energy values for the on-top and the bridging desorption processes, 79.6 kcal mol-1 and 96.3 kcal mol-1 respectively, are in qualitative agreement with the experiment. Possible weak physisorbed states were found at the last part of the desorption in both cases. These results were used to interpret experimental spectroscopic observations.

Original languageEnglish
Pages (from-to)59-68
Number of pages10
JournalSurface Science
Issue number1-3
Publication statusPublished - 1997 Oct 8


  • Density functional method
  • Oxidation process of Si
  • Silicon

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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