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

Akira Endou; Tasuku Onodera; Sayaka Nara; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Carlos A. Del Carpio; Momoji Kubo; Akira Miyamoto

doi:10.2474/trol.3.280

Short communication

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

Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

Author information

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

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

JOURNAL FREE ACCESS

2008 Volume 3 Issue 5 Pages 280-284

DOI https://doi.org/10.2474/trol.3.280

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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.

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