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

Tribology Online

Tasuku Onodera¹  Hideyuki Tsuboi¹  Akira Miyamoto¹  Carlos A. Del Carpio¹  Sayaka Nara¹  Nozomu Hatakeyama¹  Akira Endou¹  Michihisa Koyama²  Hiromitsu Takaba²  Momoji Kubo³  Ai Suzuki⁴ 

[1] Department of Applied Chemistry, Graduate School of Engineering, Tohoku University;Department of Chemical Engineering, Graduate School of Engineering, Tohoku University;Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University;New Industry Creation Hatchery Center, Tohoku University;

关键词: ultra-accelerated quantum chemical molecular dynamics method;    extreme pressure additive;    diphenyldisulphide molecule;    adsorption;    electronic structure;   

DOI  :  10.2474/trol.3.280

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown