Silicon hydride clusters Si5Hn (n=3-12) and their anions:: Structures, thermochemistry, and electron affinities
Silicon hydride clusters Si5Hn (n=3-12) and their anions:: Structures, thermochemistry, and electron affinities
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DOI：
10.1021/jp064502w
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发表时间：
2006-11-02
影响因子：
2.9
通讯作者：
Yang, Ju Cai
中科院分区：
文献类型：
--
作者：
Li, Chun Ping;Li, Xiao Jun;Yang, Ju Cai
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-xi 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 (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The first Si-H dissociation energies for neutral Si5Hn and its anion have also been reported.
