A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
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概要
- 論文の詳細を見る
Initial deposition processes of Mg on MgO were studied using our novel quantum chemical molecular dynamics (QCMD) simulator. This novel simulator was developed on the basis of our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator and our molecular dynamics simulator. The justification of the novel QCMD simulator was shown by the excellent agreement of the QCMD result with the first-principles results and experimental results for the physicochemical properties of the MgO crystal. Dynamic behaviors of Mg atom deposited on the MgO(001) and (111) surfaces were simulated by the novel QCMD method. It was shown that the mobility of Mg deposited on the MgO(001) surface was larger than that on the (111) surface, which suggests the difference between the interaction of the deposited Mg atom with the MgO(111) surface and that with the MgO(001) surface.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2009-04-25
著者
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Del Carpio
Department Of Applied Chemistry 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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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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Kikuchi Hiromi
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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Onuma Hiroaki
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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Yamashita Itaru
Department Of Psychiatry And Neurology Hokkaido University School Of Medicine
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Kajiyama Hiroshi
Department Of Semiconductor Electronics And Integration Science Graduate School Of Advanced Sciences
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Sato Ryo
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Serizawa Kazumi
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Miyamoto Akira
New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Inaba Kenji
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Yamashita Itaru
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Onuma Hiroaki
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Kikuchi Hiromi
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Kubo Momoji
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11-701 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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