Adsorption of Molecular Oxygen onto Si1–xGex/Si(001) Surface

Authors

  • A.A. Greenchuk Taras Shevchenko National University of Kyiv
  • T.V. Afanasieva Taras Shevchenko National University of Kyiv
  • I.P. Koval Taras Shevchenko National University of Kyiv
  • M.G. Nakhodkin Taras Shevchenko National University of Kyiv

DOI:

https://doi.org/10.15407/ujpe57.3.355

Keywords:

-

Abstract

On the basis of \textit{ab initio} calculations, the adsorption of O2 molecules onto a Si1–xGex/Si(001) surface has been considered at a qualitative level, and stable adsorption configurations of molecular oxygen have been determined. The O2 molecule was found to be chemisorbed without dissociation onto the
Si1–xGex/Si(001) surface. In the case where the Si1–xGex/Si(001) surface is presented by pure Si–Si or mixed Si–Ge addimers, the adsorption of O2 molecules was found to be barrierless. In the case where the surface is presented by pure Ge–Ge addimers, the chemisorption barrier was found to be lower than 0.1 eV. The adsorption of O2 molecule on the Si1–xGex/Si(001) surface is accompanied by a change of the spin state of the system from the triplet to the singlet one and by a reduction of the surface chemical reactivity.

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Published

2012-03-30

How to Cite

Greenchuk О., Afanasieva Т., Koval І., & Nakhodkin М. (2012). Adsorption of Molecular Oxygen onto Si1–xGex/Si(001) Surface. Ukrainian Journal of Physics, 57(3), 355. https://doi.org/10.15407/ujpe57.3.355

Issue

Section

Solid matter