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First-Principles Study On Electric-Field-Induced States Of Silicon Microclusters

Author

Listed:
  • KAZUYUKI WATANABE

    (Department of Physics, Faculty of Science, Science University of Tokyo, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162, Japan)

  • TAKASHI ABE

    (Department of Physics, Faculty of Science, Science University of Tokyo, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162, Japan)

  • TSUYOSHI OGINO

    (Department of Physics, Faculty of Science, Science University of Tokyo, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162, Japan)

  • SAKURA TAKEDA

    (Department of Physics, Faculty of Science, Science University of Tokyo, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162, Japan)

Abstract

The first-principles molecular dynamics (FPMD) method is applied to a Si dimer and a Si trimer in electrostatic fields to calculate the charge polarization, the stable structures, and the cohesive energies. It is found that the bond length of the dimer increases, and the bond length and the bond angle of the trimer decrease as the electric field increases. The obtained structural change due to electric fields is compatible with the change in the cohesive energy. The vibrational dynamics of the dimer and trimer are also studied. The bond-bending mode of the trimer is found to be more largely influenced by the electric field than the bond-stretching mode. The present simulation revealed a fundamental role of electric fields inmanipulatingmicroclusters.

Suggested Citation

  • Kazuyuki Watanabe & Takashi Abe & Tsuyoshi Ogino & Sakura Takeda, 1996. "First-Principles Study On Electric-Field-Induced States Of Silicon Microclusters," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 3(01), pages 389-393.
    • Handle: RePEc:wsi:srlxxx:v:03:y:1996:i:01:n:s0218625x9600070x
    DOI: 10.1142/S0218625X9600070X
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