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• W2080388494 startingPage "12026" @default.
• W2080388494 abstract "The molecular structures, electron affinities, and dissociation energies of the Si5Hn/Si5Hn- (n = 3−12) species have been calculated 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 the neutral−anion energy separations presented in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The first Si−H dissociation energies for neutral Si5Hn and its anion have also been reported." @default.
• W2080388494 created "2016-06-24" @default.
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• W2080388494 date "2006-10-05" @default.
• W2080388494 modified "2023-09-23" @default.
• W2080388494 title "Silicon Hydride Clusters Si₅H<i>_n</i> (<i>n</i> = 3−12) and Their Anions: Structures, Thermochemistry, and Electron Affinities" @default.
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• W2080388494 doi "https://doi.org/10.1021/jp064502w" @default.
• W2080388494 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17064192" @default.
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