Silicon Monohydride Clusters SinH (n = 4−10) and Their Anions:  Structures, Thermochemistry, and Electron Affinities

Yang, Jucai; Bai, Xue; Li, Chunping; Xu, Wei

doi:10.1021/jp0441543

Cited by 19 publications

(19 citation statements)

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“…Si-H distances for all the studied clusters are near to 1.5 Å when H atom binds only to one silicon atom and near to 1.7 Å when the H atom is in a bridge position reflecting the different type of bond. These results are in good agreement with the values reported by Prasad and co-workers 12,13 and Yang et al 42 Other properties are presented in Figs. 6 and 7.…”

Section: Resultssupporting

confidence: 93%

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Tiznado

Oña

Bazterra

et al. 2005

The Journal of Chemical Physics

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A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable SinH (n=3–10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered.

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Section: Resultssupporting

confidence: 93%

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Tiznado

Oña

Bazterra

et al. 2005

The Journal of Chemical Physics

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“…The geometric data for bond angles and bond lengths differed by no more than 2° and 0.02 Å, respectively. Primary differences in geometry arose due to the use of p-type polarization functions for hydrogen atoms and diffuse functions with B3LYP, BHLYP, and BPW91 functionals for the Si 4 species by Li et al BHLYP predicts the most reliable Si–Si bond lengths and B3LYP predicts the most reliable H–Si bond lengths . Primary differences in geometry also arose due to the use of a HF mean field Hamiltonian and a 3-21G(d) split-valence basis set by Swihart et al for the Si 7 species.…”

Section: Resultsmentioning

confidence: 99%

Thermochemical Property Estimation of Hydrogenated Silicon Clusters

Adamczyk

Broadbelt

2011

J. Phys. Chem. A

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The thermochemical properties for selected hydrogenated silicon clusters (Si(x)H(y), x = 3-13, y = 0-18) were calculated using quantum chemical calculations and statistical thermodynamics. Standard enthalpy of formation at 298 K and standard entropy and constant pressure heat capacity at various temperatures, i.e., 298-6000 K, were calculated for 162 hydrogenated silicon clusters using G3//B3LYP. The hydrogenated silicon clusters contained ten to twenty fused Si-Si bonds, i.e., bonds participating in more than one three- to six-membered ring. The hydrogenated silicon clusters in this study involved different degrees of hydrogenation, i.e., the ratio of hydrogen to silicon atoms varied widely depending on the size of the cluster and/or degree of multifunctionality. A group additivity database composed of atom-centered groups and ring corrections, as well as bond-centered groups, was created to predict thermochemical properties most accurately. For the training set molecules, the average absolute deviation (AAD) comparing the G3//B3LYP values to the values obtained from the revised group additivity database for standard enthalpy of formation and entropy at 298 K and constant pressure heat capacity at 500, 1000, and 1500 K were 3.2%, 1.9%, 0.40%, 0.43%, and 0.53%, respectively. Sensitivity analysis of the revised group additivity parameter database revealed that the group parameters were able to predict the thermochemical properties of molecules that were not used in the training set within an AAD of 3.8% for standard enthalpy of formation at 298 K.

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“…The BHLYP method may provide the most reliable SiSi bond lengths and the B3LYP may provide the most reliable SiH bond lengths. The adiabatic EAs predicted by the B3LYP and the BPW91 methods are reliable 5, 25, 49. The EAs are predicted by the B3LYP or BPW91 method to be 2.72 or 2.73 eV (Si 6 H 3 ), 1.86 or 1.86 eV (Si 6 H 4 ), 2.40 or 2.43 eV (Si 6 H 5 ), 1.60 or 1.60 eV (Si 6 H 6 ), 2.58 or 2.52 eV (Si 6 H 7 ), 1.74 or 1.64 eV (Si 6 H 8 ), 2.57 or 2.60 eV (Si 6 H 9 ), 1.02 or 0.87 eV (Si 6 H 10 ), 2.49 or 2.53 eV (Si 6 H 11 ), 0.33 or 0.49 eV (Si 6 H 12 ), 2.51 or 2.52 eV (Si 6 H 13 ), and 0.53 or 0.66 eV (Si 6 H 14 ).…”

Section: Discussionmentioning

confidence: 99%

The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si₆H_n/Si₆H (n = 3–14)

Yang

et al. 2008

Int J of Quantum Chemistry

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ABSTRACT:The hydrogenated silicon clusters structures, electron affinities, and dissociation energies of the Si 6 H n /Si 6 H n Ϫ (n ϭ 3Ϫ14) species have been systematically investigated by means of three density functional theory (DFT) methods. The basis set used in this work is of double-plus polarization quality with additional diffuse s-and p-type functions, denoted DZPϩϩ. 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 SiOH dissociation energies D e (Si 6 H n 3 Si 6 H n-1 ϩH) for the neutral Si 6 H n and D e (Si 6 H n Ϫ 3 Si 6 H nϪ1 Ϫ ϩH) for the anionic Si 6 H n Ϫ species have also been reported.

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Silicon Monohydride Clusters Si_nH (n = 4−10) and Their Anions: Structures, Thermochemistry, and Electron Affinities

Cited by 19 publications

References 50 publications

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Thermochemical Property Estimation of Hydrogenated Silicon Clusters

The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si₆H_n/Si₆H (n = 3–14)

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Silicon Monohydride Clusters SinH (n = 4−10) and Their Anions: Structures, Thermochemistry, and Electron Affinities

Cited by 19 publications

References 50 publications

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Thermochemical Property Estimation of Hydrogenated Silicon Clusters

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

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Silicon Monohydride Clusters Si_nH (n = 4−10) and Their Anions: Structures, Thermochemistry, and Electron Affinities

The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si₆H_n/Si₆H (n = 3–14)