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.
|ジャーナル||Applied Surface Science|
|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 21 → 2004 6月 25
ASJC Scopus subject areas
- 化学 (全般)