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Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1–7)

✍ Scribed by Reiko Kishi; Atsushi Nakajima; Suehiro Iwata; Koji Kaya

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
387 KB
Volume
224
Category
Article
ISSN
0009-2614

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✦ Synopsis

The geometries, ionization energies and adsorption energies of silicon-sodium binary clusters (SinNa, n = 1-7) were studied with ab initio MO calculations. All the calculations were carried out at the restricted Hartree-Fock level of approximation for both closed and open shell systems. The structure of the most stable isomer of the Si,Na clusters keeps the frame of the corresponding Si cluster unchanged. The electronic structure of SinNa is similar to that of the corresponding negative ions Si;. The ionization energies of SinNa were evaluated with the ASCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.

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