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Mechanism of O2 Molecule Adsorption and Subsequent Oxidation of Dimers on Si(001) Surfaces

Published online by Cambridge University Press:  21 February 2011

T. Hoshino ,
M. Tsuda ,
S. Oikawa  and
I. Ohdomari
T. Hoshino
Affiliation:
School of Science and Engineering, Waseda University, 3-4-1 Ohkubo, Shinjuku-ku, Tokyo 169,Japan
M. Tsuda
Affiliation:
Laboratory of Physical Chemistry, Faculty of Pharmaceutical Science, Chiba University, Chiba 260, Japan
S. Oikawa
Affiliation:
Laboratory of Physical Chemistry, Faculty of Pharmaceutical Science, Chiba University, Chiba 260, Japan
I. Ohdomari
Affiliation:
School of Science and Engineering, Waseda University, 3-4-1 Ohkubo, Shinjuku-ku, Tokyo 169,Japan Kagami Memorial Laboratory for Materials Science and Technology, Waseda University, 2-8-26 Nishiwaseda, Shinjuku-ku, Tokyo 169, Japan
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Abstract

The adsorption reaction of O2 molecule with symmetric dimers on the Si(001)–2×1 reconstructed surface has been investigated by ab initio molecular orbital calculations. Detailed analysis of the lowest energy reaction path has revealed that there exists a metastable state in which O2 molecule adsorbs on silicon dimer without dissociation, the dissociation of O2 molecule requires large activation energy, and a silicon oxide and an isolated oxygen atom are produced after the reaction has been completed. The activation energy required for the conversion from the metastable state to the final products has been estimated to be 60.4 kcal/mol. This result suggests that a symmetric dimer on the Si(001)–2×1 surface is hardly oxidized at room temperature. This conclusion is consistent with the recent STM observations that the initial stage of oxidation starts from the dimer defect sites on the Si(001) surface. On the contrary, it has been found that no activation energy is required for the oxidation reaction by O atom.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 318: Symposium Ca – Interface Control of Electrical, Chemical, and Mechanical Properties , 1993 , 93
Copyright
Copyright © Materials Research Society 1994

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References

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