Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO                         2                          surface by CeO                         2                          particle

Arivazhagan Rajendran; Yasufumi Takahashi; Michihisa Koyama; Momoji Kubo; Akira Miyamoto

doi:10.1016/j.apsusc.2004.09.126

Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle

Arivazhagan Rajendran, Yasufumi Takahashi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journal › Conference article › peer-review

84 Citations (Scopus)

Abstract

Our tight-binding quantum chemical molecular dynamics method was applied to the investigations on the mechano-chemical reaction dynamics during the chemical-mechanical polishing (CMP) process of SiO ₂ surface by CeO ₂ particle. The mechanical forces introduced by the CeO ₂ particle were found to accelerate the chemical reactions at the CeO ₂ -SiO ₂ interface. The time profile of the bond population and atomic charges reveals the mechanism of the mechano-chemical reaction dynamics during the CMP process. The electronic states change from Ce ⁴⁺ to Ce ³⁺ was observed during the CMP process and this reduction reaction is related to the specific characteristics of the Ce element, which has two oxidation states, Ce ³⁺ and Ce ⁴⁺ . Finally, we concluded that our tight-binding quantum chemical molecular dynamics method is an effective tool to clarify the mechano-chemical reaction dynamics during the CMP process, because these investigations cannot be realized by the conventional first-principles calculation and classical molecular dynamics method.

Original language	English
Pages (from-to)	34-38
Number of pages	5
Journal	Applied Surface Science
Volume	244
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.09.126
Publication status	Published - May 15 2005
Externally published	Yes
Event	12th International Conference on Solid Films and Surfaces - Hammatsu, Japan Duration: Jun 21 2004 → Jun 25 2004

All Science Journal Classification (ASJC) codes

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/j.apsusc.2004.09.126

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Rajendran, A., Takahashi, Y., Koyama, M., Kubo, M., & Miyamoto, A. (2005). Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle Applied Surface Science, 244(1-4), 34-38. https://doi.org/10.1016/j.apsusc.2004.09.126

Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle . / Rajendran, Arivazhagan; Takahashi, Yasufumi; Koyama, Michihisa et al.
In: Applied Surface Science, Vol. 244, No. 1-4, 15.05.2005, p. 34-38.

Research output: Contribution to journal › Conference article › peer-review

Rajendran, A, Takahashi, Y, Koyama, M, Kubo, M & Miyamoto, A 2005, ' Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle ', Applied Surface Science, vol. 244, no. 1-4, pp. 34-38. https://doi.org/10.1016/j.apsusc.2004.09.126

Rajendran A, Takahashi Y, Koyama M, Kubo M, Miyamoto A. Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle Applied Surface Science. 2005 May 15;244(1-4):34-38. doi: 10.1016/j.apsusc.2004.09.126

Rajendran, Arivazhagan ; Takahashi, Yasufumi ; Koyama, Michihisa et al. / Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle In: Applied Surface Science. 2005 ; Vol. 244, No. 1-4. pp. 34-38.

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title = " Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO 2 surface by CeO 2 particle ",

abstract = " Our tight-binding quantum chemical molecular dynamics method was applied to the investigations on the mechano-chemical reaction dynamics during the chemical-mechanical polishing (CMP) process of SiO 2 surface by CeO 2 particle. The mechanical forces introduced by the CeO 2 particle were found to accelerate the chemical reactions at the CeO 2 -SiO 2 interface. The time profile of the bond population and atomic charges reveals the mechanism of the mechano-chemical reaction dynamics during the CMP process. The electronic states change from Ce 4+ to Ce 3+ was observed during the CMP process and this reduction reaction is related to the specific characteristics of the Ce element, which has two oxidation states, Ce 3+ and Ce 4+ . Finally, we concluded that our tight-binding quantum chemical molecular dynamics method is an effective tool to clarify the mechano-chemical reaction dynamics during the CMP process, because these investigations cannot be realized by the conventional first-principles calculation and classical molecular dynamics method.",

author = "Arivazhagan Rajendran and Yasufumi Takahashi and Michihisa Koyama and Momoji Kubo and Akira Miyamoto",

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AU - Rajendran, Arivazhagan

AU - Takahashi, Yasufumi

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2005/5/15

Y1 - 2005/5/15

N2 - Our tight-binding quantum chemical molecular dynamics method was applied to the investigations on the mechano-chemical reaction dynamics during the chemical-mechanical polishing (CMP) process of SiO 2 surface by CeO 2 particle. The mechanical forces introduced by the CeO 2 particle were found to accelerate the chemical reactions at the CeO 2 -SiO 2 interface. The time profile of the bond population and atomic charges reveals the mechanism of the mechano-chemical reaction dynamics during the CMP process. The electronic states change from Ce 4+ to Ce 3+ was observed during the CMP process and this reduction reaction is related to the specific characteristics of the Ce element, which has two oxidation states, Ce 3+ and Ce 4+ . Finally, we concluded that our tight-binding quantum chemical molecular dynamics method is an effective tool to clarify the mechano-chemical reaction dynamics during the CMP process, because these investigations cannot be realized by the conventional first-principles calculation and classical molecular dynamics method.

AB - Our tight-binding quantum chemical molecular dynamics method was applied to the investigations on the mechano-chemical reaction dynamics during the chemical-mechanical polishing (CMP) process of SiO 2 surface by CeO 2 particle. The mechanical forces introduced by the CeO 2 particle were found to accelerate the chemical reactions at the CeO 2 -SiO 2 interface. The time profile of the bond population and atomic charges reveals the mechanism of the mechano-chemical reaction dynamics during the CMP process. The electronic states change from Ce 4+ to Ce 3+ was observed during the CMP process and this reduction reaction is related to the specific characteristics of the Ce element, which has two oxidation states, Ce 3+ and Ce 4+ . Finally, we concluded that our tight-binding quantum chemical molecular dynamics method is an effective tool to clarify the mechano-chemical reaction dynamics during the CMP process, because these investigations cannot be realized by the conventional first-principles calculation and classical molecular dynamics method.

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Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO ₂ surface by CeO ₂ particle

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