Adsorption of Molecular Oxygen onto Si1–xGex/Si(001) Surface
DOI:
https://doi.org/10.15407/ujpe57.3.355Keywords:
-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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