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 journalConference articlepeer-review

    68 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 languageEnglish
    Pages (from-to)34-38
    Number of pages5
    JournalApplied Surface Science
    Volume244
    Issue number1-4
    DOIs
    Publication statusPublished - May 15 2005
    Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
    Duration: Jun 21 2004Jun 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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