Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface

Tight-binding molecular dynamics calculations have been carried out to study the SiO desorption at high temperature during the oxidation of Si(111) surface. In our model, the on-top site of SiO at the Si(111) surface was heated partially on purpose. The high wagging and stretching energies related t...

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Bibliographic Details
Published in:Japanese Journal of Applied Physics 1999-04, Vol.38 (4S), p.2434
Main Authors: Yamada, Aruba, Ammal, Akira Endou, Kubo, Momoji, Nakamura, Kazutaka G., Masahiro Kitajima, Masahiro Kitajima, andAkira Miyamoto, andAkira Miyamoto
Format: Article
Language:English
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Summary:Tight-binding molecular dynamics calculations have been carried out to study the SiO desorption at high temperature during the oxidation of Si(111) surface. In our model, the on-top site of SiO at the Si(111) surface was heated partially on purpose. The high wagging and stretching energies related to the SiO are considered to be the origin of SiO desorption for the present calculations. Vibrational frequencies at the oxygen adsorption site on Si(111) surface and both rovibrational and translational energies of desorbed SiO molecule were calculated and compared with the experimental results. The SiO molecule desorbed at the thermal equilibrium state which is in agreement with the experimental results.
ISSN:0021-4922
1347-4065
DOI:10.1143/JJAP.38.2434