Structures and electron affinities of silicon hydrides SinH2 (n = 5-10)

The molecular structures and electron affinities of the SinH2/SinH2- (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 (EAad), zero-point vibrational energies corrected EAad (EAzero), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The first Si-H dissociation energies De (SinH2 → Sin + H) for neutral SinH2 and De (SinH2-→SinH-+H) for anionic SinH2- species have also been presented.