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The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si 6 H n /Si 6 H n − ( n = 3–14)
Author(s) -
Li XiaoJun,
Li ChunPing,
Yang JuCai,
Jalbout Abraham F.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21692
Subject(s) - thermochemistry , electron affinity (data page) , adiabatic process , density functional theory , dissociation (chemistry) , chemistry , basis set , affinities , silicon , electron , crystallography , bond dissociation energy , atomic physics , computational chemistry , stereochemistry , molecule , physics , thermodynamics , organic chemistry , quantum mechanics
The hydrogenated silicon clusters structures, electron affinities, and dissociation energies of the Si 6 H n /Si 6 H n −( 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 n − →Si 6 H n −1 − +H) for the anionic Si 6 H n −species have also been reported. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009