Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface

Aruba Yamada; Akira Endou; Hiromitsu Takaba; Kazuo Teraishi; S. Salai Cheettu Ammal; Momoji Kubo; Kazutaka G. Nakamura; Masahiro Kitajima; Akira Miyamoto

doi:10.1143/jjap.38.2434

Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface

Aruba Yamada, Akira Endou, Hiromitsu Takaba, Kazuo Teraishi, S. Salai Cheettu Ammal, Momoji Kubo, Kazutaka G. Nakamura, Masahiro Kitajima, Akira Miyamoto

Materials Design Division

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	2434-2437
Number of pages	4
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	38
Issue number	4 B
DOIs	https://doi.org/10.1143/jjap.38.2434
Publication status	Published - 1999

Keywords

Desorption
Oxidation
Rovibrational state
SiO
Tight-binding molecular dynamics

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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10.1143/jjap.38.2434

Cite this

Yamada, A., Endou, A., Takaba, H., Teraishi, K., Salai Cheettu Ammal, S., Kubo, M., Nakamura, K. G., Kitajima, M., & Miyamoto, A. (1999). Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface. Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, 38(4 B), 2434-2437. https://doi.org/10.1143/jjap.38.2434

Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface. / Yamada, Aruba; Endou, Akira; Takaba, Hiromitsu et al.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 38, No. 4 B, 1999, p. 2434-2437.

Research output: Contribution to journal › Article › peer-review

Yamada, A, Endou, A, Takaba, H, Teraishi, K, Salai Cheettu Ammal, S, Kubo, M, Nakamura, KG, Kitajima, M & Miyamoto, A 1999, 'Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface', Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, vol. 38, no. 4 B, pp. 2434-2437. https://doi.org/10.1143/jjap.38.2434

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abstract = "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.",

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author = "Aruba Yamada and Akira Endou and Hiromitsu Takaba and Kazuo Teraishi and {Salai Cheettu Ammal}, S. and Momoji Kubo and Nakamura, {Kazutaka G.} and Masahiro Kitajima and Akira Miyamoto",

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AU - Yamada, Aruba

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Teraishi, Kazuo

AU - Salai Cheettu Ammal, S.

AU - Kubo, Momoji

AU - Nakamura, Kazutaka G.

AU - Kitajima, Masahiro

AU - Miyamoto, Akira

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AB - 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.

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Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface

Abstract

Keywords

ASJC Scopus subject areas

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