The geometries, ionization energies and adsorption energies of siliconsodium 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 SinNa 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-n. The ionization energies of SinNa were evaluated with the ΔSCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry