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

研究成果: Conference article査読

73 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)34-38
ページ数5
ジャーナルApplied Surface Science
244
1-4
DOI
出版ステータスPublished - 2005 5月 15
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
継続期間: 2004 6月 212004 6月 25

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜

フィンガープリント

「Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO 2 surface by CeO 2 particle」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル