FIRST-PRINCIPLES STUDY ON ELECTRIC-FIELD-INDUCED STATES OF SILICON MICROCLUSTERS

Kazuyuki Watanabe, Takashi Abe, Tsuyoshi Ogino and Sakura Takeda
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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

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 389-393

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.

Date: 1996
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DOI: 10.1142/S0218625X9600070X

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