A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
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概要
- 論文の詳細を見る
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.
- 社団法人 日本トライボロジー学会の論文
著者
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Tsuboi Hideyuki
Department of Cardiology, Ogaki Municipal Hospital
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DEL CARPIO
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Del Carpio
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Onodera Tasuku
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Suzuki Ai
New Industry Creation Hatchery Center, Tohoku University
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Hatakeyama Nozomu
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Endou Akira
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Takaba Hiromitsu
Department of Chemical Engineering, Graduate School of Engineering, Tohoku University
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Kubo Momoji
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
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KOYAMA Michihisa
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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MIYAMOTO Akira
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Suzuki Ai
New Ind. Creation Hatchery Center Tohoku Univ.
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Nara Sayaka
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Takaba Hiromitsu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Tsuboi Hideyuki
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Miyamoto Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Endou Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Koyama Michihisa
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Hatakeyama Nozomu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Onodera Tasuku
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Koyama Michihisa
Department of Chemical Engineering, Graduate School of Engineering, Tohoku University
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