Silicon Hydride Clusters Si₅H_n (n = 3−12) and Their Anions:  Structures, Thermochemistry, and Electron Affinities

Abstract

The molecular structures, electron affinities, and dissociation energies of the Si(5)H(n)/Si(5)H(n)(-) (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-zeta 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 Si(5)H(n) and its anion have also been reported.

Effectiveness of the primary therapist model for rheumatoid arthritis rehabilitation: A randomized controlled trial

“…Yang et al 25 performed the studies of the small silicon clusters Si n ( n = 2–10) and their anions with DFT methods, obtaining electronic states, accurate electron affinities, and the dissociation energies. Li et al 26 presented the structures and electron affinities of silicon hydrides Si 4 H n ( n = 2–10) using three hybrid density functional theory, and concluded that the BHLYP method may provide the most reliable SiSi bond lengths and the B3LYP may provide the most reliable SiH bond lengths, we 27 also reported the structure and electron affinities of Si 5 H n ( n = 3–12) with DFT methods. The reliability of the predictions for electron affinities with DFT methods was comprehensively discussed in the recent (2002) review of Rienstra Kiracofe et al 28.…”

The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si6Hn/Si6H (n = 3–14)

“…The ranges of EA vert calculated by all of these DFT methods are from −0.57 to −0.17 eV. As is the case for cyclotrisilane Si 3 H 6 5, cyclotetrasilane Si 4 H 8 26, and cyclopentasilane Si 5 H 10 27, the negative EA vert corresponds to the resonant electron scattering energy 28, 45, 46.…”

A theoretical investigation on the clusters by density functional theory methods

“…For example, Si(SiH 3 ) 4 [20] and Ge(GeH 3 ) 4 [21]. It is determined that the ground-state structures of them are T d point group.…”