Complex electron affinity processes and ionization in the clusters Si3–Si10

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Abstract
Vertical and adiabatic electron affinities and vertical ionization energies are presented for the clusters Si n , n=3,10 obtained from ab initio calculations with large basis sets. Electron correlation effects are taken into account by configuration interaction (CI) and Green function techniques. The clusters exhibit a complex behavior upon electron attachment. For each cluster there are several affinity states which result from capture of an electron into different orbitals. In some cases shake‐up affinities are calculated which are positive. Si3 C 2v is found to have at least three, Si4 D 2h four, Si5 D 3h two, Si5 C 4v one, Si6 C 2v three, Si7 D 5h two, Si8 C 2h five, Si9 C s four, and Si10 C 3v two affinity states (vertical processes, Si n +e −→Si n −+hν). The effects of electron correlation on the electron affinities are very large. In several cases the differences between the adiabatic and vertical electron affinities are exceedingly large amounting up to 1.5 eV.