ELECTRON-CORRELATION EFFECTS ON GEOMETRICAL AND ELECTRONIC STRUCTURES OFSinNaCLUSTERS

R. Kishi, A. Nakajima, S. Iwata and K. Kaya
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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

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 365-369

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.

Date: 1996
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DOI: 10.1142/S0218625X96000668

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