Abstract
The structures, electron affinities, dissociation energies, hardness, and dipole moments of YbSin (n=4–10) and their anions were examined using B3LYP, TPSSh, PBE and wB97X methods. The lowest-energy structures can be regarded as replacing a Si of the ground-state structure of Sin+1 with a Yb atom. The theoretical adiabatic electron affinities (AEAs) of YbSin are in excellent agreement with experimental data. The average absolute errors from experiment are by 0.08, 0.07, 0.05 and 0.08eV at the B3LYP, the TPSSh, the PBE and the wB97X levels, respectively. Theoretical AEAs of 2.33±0.05eV for YbSi9 are more reliable than the experimental value of 2.60±0.05eV. The hardness analysis reveals that doping Yb atom to Sin (n=4–10) clusters raises the photochemical sensitivity. The dissociation energies of Yb atom from YbSin and their anions were calculated to examine relative stabilities.
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