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- W2008501148 abstract "Abstract The hydrogenated silicon clusters structures, electron affinities, and dissociation energies of the Si 6 H n /Si 6 H ( n = 3−14) species have been systematically investigated by means of 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. Three different types of energy separations presented in this work are the adiabatic electron affinity (EA ad ), the vertical electron affinity (EA vert ), and the vertical detachment energy (VDE). The first SiH dissociation energies D e (Si 6 H n → Si 6 H n −1 +H) for the neutral Si 6 H n and D e (Si 6 H →Si 6 H +H) for the anionic Si 6 H species have also been reported. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
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- W2008501148 date "2008-11-14" @default.
- W2008501148 modified "2023-10-18" @default.
- W2008501148 title "The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si<sub>6</sub> H<sub> <i>n</i> </sub> /Si<sub>6</sub> H n− (<i>n</i> = 3-14)" @default.
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- W2008501148 doi "https://doi.org/10.1002/qua.21692" @default.
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