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ELECTRON-CORRELATION EFFECTS ON GEOMETRICAL AND ELECTRONIC STRUCTURES OFSinNaCLUSTERS

Author

Listed:
  • R. KISHI

    (Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan)

  • A. NAKAJIMA

    (Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan)

  • S. IWATA

    (Institute for Molecular Science, Myodaiji, Okazaki 444, Japan)

  • K. KAYA

    (Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan)

Abstract

The geometries and energies of silicon-sodium binary clusters(SinNa, n=2–7)were investigated with the inclusion of electron-correlation effects using the second-order Møller–Plesset perturbation theory (MP2) with the 6-31G basis set. In addition, the fourth-order (MP4) energies were evaluated to determine the ground-state isomers.Si4Nacluster was calculated with the polarized 6-31G* basis set. For all of theSinNaclusters, the most stable isomers have bridge-site type structures. Apart from the bridge-site typeSi6Na, the structure of the most stable isomer ofSinNakeeps the frame of the correspondingSincluster unchanged, and the electronic structure ofSinNais similar to that of the corresponding negative ion${\rm Si}_n^-$. The silicon framework of the bridge-site type ofSi6Nais distorted from the compressed octahedron to the face-capped trigonal bipyramid.

Suggested Citation

  • R. Kishi & A. Nakajima & S. Iwata & K. Kaya, 1996. "ELECTRON-CORRELATION EFFECTS ON GEOMETRICAL AND ELECTRONIC STRUCTURES OFSinNaCLUSTERS," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 3(01), pages 365-369.
    • Handle: RePEc:wsi:srlxxx:v:03:y:1996:i:01:n:s0218625x96000668
    DOI: 10.1142/S0218625X96000668
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