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 journalArticlepeer-review

    2 Citations (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

    All Science Journal Classification (ASJC) codes

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

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