Friction reduction mechanism of hydrogen- and fluorine-terminated diamond-like carbon films investigated by molecular dynamics and quantum chemical calculation

Shandan Bai, Tasuku Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)12559-12565
Number of pages7
JournalJournal of Physical Chemistry C
Volume116
Issue number23
DOIs
Publication statusPublished - 2012 Jun 14

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'Friction reduction mechanism of hydrogen- and fluorine-terminated diamond-like carbon films investigated by molecular dynamics and quantum chemical calculation'. Together they form a unique fingerprint.

Cite this