Art

J-GLOBAL ID：200902211922568785   Reference number：08A1072820

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

Fe表面のジフェニルジスルフィド分子の動的挙動の理論的研究

Author (13)： ENDOU Akira (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  ONODERA Tasuku (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  NARA Sayaka (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  SUZUKI Ai (New Ind. Creation Hatchery Center, Tohoku Univ.) ,  KOYAMA Michihisa (Dep. of Chemical Engineering, Graduate School of Engineering, Tohoku Univ.) ,  TSUBOI Hideyuki (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  HATAKEYAMA Nozomu (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  TAKABA Hiromitsu (Dep. of Chemical Engineering, Graduate School of Engineering, Tohoku Univ.) ,  DEL CARPIO Carlos A. (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  KUBO Momoji (Fracture and Reliability Res. Inst., Graduate School of Engineering, Tohoku Univ.) ,  MIYAMOTO Akira (Dep. of Applied Chemistry, Graduate School of Engineering, Tohoku Univ.) ,  MIYAMOTO Akira (New Ind. Creation Hatchery Center, Tohoku Univ.) ,  MIYAMOTO Akira (Dep. of Chemical Engineering, Graduate School of Engineering, Tohoku Univ.)
Material： Tribology Online (Web)  (Tribol Online (Web))
Volume： 3  Issue： 5  Page： 280-284 (J-STAGE)  Publication year： 2008 
JST Material Number： U0046A  ISSN： 1881-2198  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *molecular dynamics ,  quantum theory ,  *quantum chemistry ,  *chemisorption ,  electronic structure ,  carbon ,  iron ,  interaction ,  experimental simulator ,  valence bond method
Semi thesaurus term： valence-bond method

JST classification (2)： Quantum theory in general  (BA06010C) ,  Electron theory of adsorption  (CB12042Y)

Substance index (1)： Diphenyl persulfide

Reference (15)：

• [1] Kubo, T., Minami, I. and Mori, S., “Investigation of Tribochemical Reactions by Organic Sulfides on Nascent Metal Surfaces,” Tribol. Online, 2, 2007, 89-92.
• [2] Mosey, N.J. and Woo, T.K., “An ab initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chain from Metathiophosphates,” Inorg. Chem., 45, 2006, 7464-7479.
• [3] Elanany, M., Selvam, P., Yokosuka, T., Takami, S., Kubo, M., Imamura, A. and Miyamoto, A., “A Quantum Molecular Dynamics Simulation Study of the Initial Hydrolysis Step in Sol-Gel Process,” J. Phys. Chem. B, 107, 7, 2003, 1518-1524.
• [4] Luo, Y., Ito, Y., Zhong, H.-F., Endou, A., Kubo, S. Manogaran, S., Imamura, A. and Miyamoto, A., “Density Functional Theory and Tight-Binding Quantum Chemical Molecular Dynamics Calculations on Ce_1-xCu_xO_2-δ Catalyst and the Adsorption of CH₃OH and CH₃O on Ce_1-xCu_xO_2-δ,” Chem. Phys. Lett., 384, 2004, 30-34.
• [5] Kasahara, K., Tsuboi, H., Koyama, M., Endou, A., Kubo, M., Del Carpio. C. A. and Miyamoto, A., “Tight-Binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of Oxygen Reduction Reaction Catalyzed by Cobalt-Porphyrin Complex,” Electronchem. Solid State Lett., 9, 2006, A490-A493.

Terms in the title (6)： Fe ,  ジフェニルジスルフィド ,  分子 ,  動的挙動 ,  理論 ,  研究