Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation

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• 作者：Shandan Bai ; Tasuku Onodera ; Ryo Nagumo ; Ryuji Miura ; Ai Suzuki ; Hideyuki Tsuboi ; Nozomu Hatakeyama ; Hiromitsu Takaba ; Momoji Kubo ; Akira Miyamoto
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：June 14, 2012
• 年：2012
• 卷：116
• 期：23
• 页码：12559-12565
• 全文大小：851K
• 年卷期：v.116,no.23(June 14, 2012)
• ISSN：1932-7455

文摘

The friction reduction mechanisms of diamond-like carbon (DLC) and H- or F-terminated DLC films were investigated using molecular dynamics (MD) and tight-binding quantum chemistry (TBQC) calculations. Atomistic-scale friction dynamics of both DLC and the surface-terminated DLC model in which the unsaturated bonds on their surface were terminated with H or F atoms were investigated by MD. The F-terminated DLC model showed lower friction than that of the H-terminated DLC model because of the stronger repulsive Coulombic force between F atoms at the surfaces. On the other hand, strong van der Waals interaction acting on the interface was observed for the H-terminated DLC model compared to that for the F-terminated DLC models. TBQC calculation indicates a bonding interaction between the surfaces of DLC, while the antibonding interaction was observed for the surface-terminated DLC model. Those interactions would make the difference in the friction properties among the studied models.