Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface

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概要

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• The dynamic behavior of the oxidation reaction of the Cu surface during the Cu chemical-mechanical polishing (CMP) process was investigated by a novel tight-binding quantum chemical molecular dynamics method. We confirmed that our tight-binding quantum chemical molecular dynamics method with first-principles parameterization can calculate the structures, and electronic states of various molecules and solids related to the Cu-CMP process as accurately as the density functional calculations, while the CPU time of the new method is around 5,000 times faster than that of the first-principles molecular dynamics calculations. We employed hydrogen peroxide solution as a slurry and the Cu surface as a substrate to simulate the Cu-CMP process by using our accelerated quantum chemical molecular dynamics method. Three types of models were constructed to analyze the effect of the pH of the slurry and Miller plane of the Cu surface on the dynamic behaviors of the oxidation process of the Cu surface. We indicate that the pH of the slurry strongly affects the oxidation process of Cu surface. Moreover, we clarified that the oxidation mechanism depends on the Miller plane of the Cu surfaces.

• 2003-04-15

著者

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• KUROKAWA Hitoshi

  Department of Materials Chemistry, Graduate School of Engineering, Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takami Seiichi

  Department Of Chemical System Engineering Faculty Of Engineering The University Of Tokyo

• Sasata Katsumi

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Imamura Akira

  Department Of Electronic Engineering Graduate School Of Engineering The University Of Tokyo

• Yokosuka Toshiyuki

  Department Of Materials Chemistry Graduate School Of Engineering Tohoku University

• Sasata Katsumi

  Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, Sendai 980-8579, Japan

• Kubo Momoji

  Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, Sendai 980-8579, Japan

• Imamura Akira

  Department of Chemistry, Faculty of Science, Hiroshima University

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