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

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 a...

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Autores principales:	Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto
Formato:	article
Lenguaje:	EN
Publicado:	Japanese Society of Tribologists 2008
Materias:	ultra-accelerated quantum chemical molecular dynamics method extreme pressure additive diphenyldisulphide molecule adsorption electronic structure Physics QC1-999 Engineering (General). Civil engineering (General) TA1-2040 Mechanical engineering and machinery TJ1-1570 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/b9e588a95fbf4027bfc72655d92dee15
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spelling	oai:doaj.org-article:b9e588a95fbf4027bfc72655d92dee152021-11-05T09:28:53ZA Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach1881-219810.2474/trol.3.280https://doaj.org/article/b9e588a95fbf4027bfc72655d92dee152008-10-01T00:00:00Zhttps://www.jstage.jst.go.jp/article/trol/3/5/3_5_280/_pdf/-char/enhttps://doaj.org/toc/1881-2198We 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.Akira EndouTasuku OnoderaSayaka NaraAi SuzukiMichihisa KoyamaHideyuki TsuboiNozomu HatakeyamaHiromitsu TakabaCarlos A. Del CarpioMomoji KuboAkira MiyamotoJapanese Society of Tribologistsarticleultra-accelerated quantum chemical molecular dynamics methodextreme pressure additivediphenyldisulphide moleculeadsorptionelectronic structurePhysicsQC1-999Engineering (General). Civil engineering (General)TA1-2040Mechanical engineering and machineryTJ1-1570ChemistryQD1-999ENTribology Online, Vol 3, Iss 5, Pp 280-284 (2008)
institution	DOAJ
collection	DOAJ
language	EN
topic	ultra-accelerated quantum chemical molecular dynamics method extreme pressure additive diphenyldisulphide molecule adsorption electronic structure Physics QC1-999 Engineering (General). Civil engineering (General) TA1-2040 Mechanical engineering and machinery TJ1-1570 Chemistry QD1-999
spellingShingle	ultra-accelerated quantum chemical molecular dynamics method extreme pressure additive diphenyldisulphide molecule adsorption electronic structure Physics QC1-999 Engineering (General). Civil engineering (General) TA1-2040 Mechanical engineering and machinery TJ1-1570 Chemistry QD1-999 Akira Endou Tasuku Onodera Sayaka Nara Ai Suzuki Michihisa Koyama Hideyuki Tsuboi Nozomu Hatakeyama Hiromitsu Takaba Carlos A. Del Carpio Momoji Kubo Akira Miyamoto A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
description	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.
format	article
author	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_facet	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_sort	Akira Endou
title	A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
title_short	A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
title_full	A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
title_fullStr	A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
title_full_unstemmed	A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
title_sort	theoretical study of dynamic behavior of diphenyldisulphide molecule on fe surface: novel ultra-accelerated quantum chemical molecular dynamics approach
publisher	Japanese Society of Tribologists
publishDate	2008
url	https://doaj.org/article/b9e588a95fbf4027bfc72655d92dee15
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A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach

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