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Geometric and electronic structures of fluorine bound silicon clusters

1998; American Institute of Physics; Volume: 108; Issue: 19 Linguagem: Inglês

10.1063/1.475343

1520-9032

Reiko Kishi, Yuichi Negishi, Hiroshi Kawamata, Suehiro Iwata, Atsushi Nakajima, Koji Kaya,

Inorganic Chemistry and Materials

Geometries and energies of SinF− and SinF (n=1–7) were investigated with ab initio MO calculations; the Mo/ller–Plesset perturbation and coupled cluster methods were used to take into account the electron correlation. The F atom is bound to the apex atom in the Sin frame, and the electronic structures of the Sin part in SinF− and SinF are similar to those of the corresponding Sin and Sin+, respectively. The calculated electron affinities (EAs) of SinF are in agreement with the experimental values. The size dependence of EAs of SinF is similar to that of the ionization energies of Sin at n⩾5, whereas it is different at n⩽4. In the HOMO of SinF (n⩽4), the weak antibonding nature between F and Si greatly makes the SinF− anions unstable, resulting in small EA. The vibrationally resolved photoelectron spectra (PES) of SinF− (n=1–3) were measured, and were completely reproduced theoretically.