Abstract
The molecular structures, electron affinities, and dissociation energies of neutral Si n Li (n = 2–10) species and their anions have been studied by the B3LYP and the BPW91 methods in conjunction with a DZP++ basis set. The geometries have been fully optimized with each of the proposed methods. The ground state structure of neutral Si n Li keeps the corresponding Si n framework unchanged. For anion, the corresponding Si n (or \({{\rm Si}_{n}^{-}}\)) framework changes largely when n ≥ 7. To evaluate the stability of the resulting anions we have calculated the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The dissociating energies of Li from the lowest energy structures of neutral Si n Li and their anions are calculated to examine relative stabilities.
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Yang, JC., Lin, L., Zhang, Y. et al. Lithium–silicon Si n Li (n = 2–10) clusters and their anions: structures, thermochemistry, and electron affinities. Theor Chem Account 121, 83–90 (2008). https://doi.org/10.1007/s00214-008-0452-5
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DOI: https://doi.org/10.1007/s00214-008-0452-5