A Theoretical study of initial deposition processes of Mg on MgO: A novel quantum chemical molecular dynamics approach

Akira Endou, Hiroaki Onuma, Hiromi Kikuchi, Itaru Yamashita, Kazumi Serizawa, Kenji Inaba, Ryo Sato, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number04C126
JournalJapanese Journal of Applied Physics
Volume48
Issue number4 PART 2
DOIs
Publication statusPublished - Apr 1 2009

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Molecular dynamics
simulators
molecular dynamics
Simulators
Atoms
atoms
Crystals
crystals
interactions

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Endou, A., Onuma, H., Kikuchi, H., Yamashita, I., Serizawa, K., Inaba, K., ... Miyamoto, A. (2009). A Theoretical study of initial deposition processes of Mg on MgO: A novel quantum chemical molecular dynamics approach. Japanese Journal of Applied Physics, 48(4 PART 2), [04C126]. https://doi.org/10.1143/JJAP.48.04C126

A Theoretical study of initial deposition processes of Mg on MgO : A novel quantum chemical molecular dynamics approach. / Endou, Akira; Onuma, Hiroaki; Kikuchi, Hiromi; Yamashita, Itaru; Serizawa, Kazumi; Inaba, Kenji; Sato, Ryo; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Takaba, Hiromitsu; Del Carpio, Carlos A.; Kubo, Momoji; Kajiyama, Hiroshi; Miyamoto, Akira.

In: Japanese Journal of Applied Physics, Vol. 48, No. 4 PART 2, 04C126, 01.04.2009.

Research output: Contribution to journalArticle

Endou, A, Onuma, H, Kikuchi, H, Yamashita, I, Serizawa, K, Inaba, K, Sato, R, Koyama, M, Tsuboi, H, Hatakeyama, N, Takaba, H, Del Carpio, CA, Kubo, M, Kajiyama, H & Miyamoto, A 2009, 'A Theoretical study of initial deposition processes of Mg on MgO: A novel quantum chemical molecular dynamics approach', Japanese Journal of Applied Physics, vol. 48, no. 4 PART 2, 04C126. https://doi.org/10.1143/JJAP.48.04C126
Endou, Akira ; Onuma, Hiroaki ; Kikuchi, Hiromi ; Yamashita, Itaru ; Serizawa, Kazumi ; Inaba, Kenji ; Sato, Ryo ; Koyama, Michihisa ; Tsuboi, Hideyuki ; Hatakeyama, Nozomu ; Takaba, Hiromitsu ; Del Carpio, Carlos A. ; Kubo, Momoji ; Kajiyama, Hiroshi ; Miyamoto, Akira. / A Theoretical study of initial deposition processes of Mg on MgO : A novel quantum chemical molecular dynamics approach. In: Japanese Journal of Applied Physics. 2009 ; Vol. 48, No. 4 PART 2.
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