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

• Endou Akira

  Department of Applied Chemistry, 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

• Del Carpio Carlos A.

  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

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 3d atomic orbitals of Fe atoms with the 2p 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

Keywords

• ultra-accelerated quantum chemical molecular dynamics method
• extreme pressure additive
• diphenyldisulphide molecule
• adsorption
• electronic structure

Details

• CRID: 1390282680246416768
• NII Article ID: 130000067624
• DOI: 10.2474/trol.3.280
• ISSN: 18812198
• ISSN: 1881218X
• Text Lang: en
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed