Structures and electron affinities of silicon hydrides Si nH 2 ( n = 5–10)

Abstract

The molecular structures and electron affinities of the Si n H 2 / Si n H 2 - ( n = 5–10) species have been examined using three density functional theory (DFT) methods. The basis set used in this work is of double- ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries are fully optimized with each DFT method independently. Four different types of the neutral-anion energy separations presented in this work are the adiabatic electron affinity (EA ad), zero-point vibrational energies corrected EA ad (EA zero), the vertical electron affinity (EA vert), and the vertical detachment energy (VDE). The first Si–H dissociation energies D e (Si n H 2 → Si n + H) for neutral Si n H 2 and D e ( Si n H 2 - → Si n H - + H ) for anionic Si n H 2 - species have also been presented.