A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach

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Author(s)

    • Endou Akira
    • Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
    • Kubo Momoji
    • Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
    • Miyamoto Akira
    • Department of Applied Chemistry, Graduate School of Engineering, Tohoku University|New Industry Creation Hatchery Center, Tohoku University|Department of Chemical Engineering, Graduate School of Engineering, Tohoku University
    • Onodera Tasuku
    • Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
    • Nara Sayaka
    • Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
    • Suzuki Ai
    • New Industry Creation Hatchery Center, Tohoku University
    • Koyama Michihisa
    • Department of Chemical Engineering, Graduate School of Engineering, Tohoku University
    • Tsuboi Hideyuki
    • Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
    • Hatakeyama Nozomu
    • Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
    • Takaba Hiromitsu
    • Department of Chemical Engineering, Graduate School of Engineering, Tohoku University

Abstract

We developed a novel ultra-accelerated quantum chemical molecular dynamics simulator and applied it to adsorption dynamics of a diphenyldisulphide molecule on Fe(001) surface. As a result, we observed formation of two Fe-S bonds among the diphenyldisulphide molecule and the Fe(001) surface. In the adsorption state of the molecule on the Fe surface, it was found that two phenyl groups of the molecule were faced parallel to the Fe surface. From the electronic structure analysis, it was clarified that the parallel configuration was induced by the interaction of the 3<I>d</I> atomic orbitals of Fe atoms with the 2<I>p</I> atomic orbitals of carbon atoms as well the formation of Fe-S bonds.

Journal

  • Tribology Online

    Tribology Online 3(5), 280-284, 2008

    Japanese Society of Tribologists

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    References (7)

Codes

  • NII Article ID (NAID)
    130000067624
  • Text Lang
    ENG
  • Article Type
    Journal Article
  • Data Source
    CJPref  J-STAGE 
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