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Wang, Lai Sheng; Nicholas, John B.; Dupuis, Michel; Wu, Hongbin; Colson, Steven D.

doi:10.1103/physrevlett.78.4450

Cited by 114 publications

(97 citation statements)

References 31 publications

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“…17 The rms of bond distances and bond angles are about 0.02 Å and 3°, respectively, in motifs 2MR or 3MR. The greater distortions can be found in the angles, as it happens, for example, for the 3MR present in the system Si 6 O 11 -b ͑5.3°͒ and for the 2MR of the systems Si 6 Table I the rms between the geometrical parameters of this motif and that reported by Wang et al 14 In this case the rms of bond distances and bond angles are about 0.05 Å and 4°. To sum up, we could say that the motif of 2MR and 3MR are the ones that preserve their distances and their angles in the different systems.…”

Section: Resultsmentioning

confidence: 80%

“…11 Silicon oxides have a fundamental role in the growth of SiNWs because it has been proven experimentally that the yield of SiNWs will be greatly enhanced if silicon oxide is present during the synthesis. 12 The structure and properties of silicon oxides clusters have been studied from both experimental [13][14][15][16] and theoretical points of view. [17][18][19] Photoelectron spectra of some silicon oxide anions have been studied by Wang et al, [14][15][16] providing information about electronic structures of the clusters.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Caputo

Oña

Ferraro

2009

The Journal of Chemical Physics

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In this paper we found the most stable structures of silicon-oxide clusters of Si 6 O m ͑m =1-11͒ by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si 6 O m ͑m =1-11͒. The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si 6 O m ͑m =1-11͒. For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs.

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Section: Resultsmentioning

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Caputo

Oña

Ferraro

2009

The Journal of Chemical Physics

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“…''Outer'' and ''Inner'' refer to the distance from the molecular ring center. [1,13,14], indicating their potential use as models for strained silica surfaces much like modeling silica defects with terminated silica clusters [15]. This surfacelike signature of the rings contrasts with the chains, which also display NBO modes at 1321 cm ÿ1 .…”

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confidence: 92%

Fully Coordinated Silica Nanoclusters:(SiO2)NMolecular Rings

2003

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A new form of finite silica with edge-sharing SiO 2 units connected in a ring is proposed. High-level density-functional calculations for SiO 2 N , N 4-14, show the rings to be energetically more stable than the corresponding SiO 2 N linear chains for N > 11. The rings display frequency modes in remarkable agreement with infrared bands measured on dehydrated silica surfaces indicating their potential as models of strained extended silica systems. Silica rings, if synthesized, may also be useful precursors for new bulk-silica polymorphs with tubular or porous morphologies.

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“…The structures obtained in this work are consistent with those found in previous studies. 11,12,14,15,19 The cohesion energies per atom of the deduced configurations of Si n O m clusters as functions of the O atom ratio based on total energy calculations with B3LYP are shown in Fig. 2.…”

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confidence: 99%

“…Systems, such as isolated SiO 2 , gas-phase oligomers (SiO 2 ) n ͑nр8, nϭ18͒, 10 Si(SiO 2 ) n (nϭ2,3), (SiO 2 ) n (nϭ1 -4), (SiO 2 ) n (n ϭ3 -5), 11 Si 3 O m (mϭ1 -6), 12 Si 2 O 4 2Ϫ , Si 2 O 5 2Ϫ , 13 charged and neutral Si n O m ͑nр6, mр12͒, 14 and (SiO) n (nр5), 15 have been studied using ab initio theories. Information achieved includes geometric structures, energetics, bonding, energy gaps, and valence electronic structures of these species.…”

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confidence: 99%

High reactivity of silicon suboxide clusters

et al. 2001

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The recent silicon-oxide-assisted formation of Si nanostructures has been studied based on quantummechanical calculations of Si n O m (n,mϭ1 -8) clusters. We found that ͑1͒ energetically the most favorable small silicon-oxide clusters have O atomic ratios at around 0.6, and ͑2͒ remarkably high reactivity at the Si atoms exists in silicon suboxide Si n O m clusters with 2nϾm. The results show that the formation of Si-Si bonds is preferred and thus facilitates the nucleation of Si nanostructures when silicon suboxide clusters come together or stack to a substrate. DOI: 10.1103/PhysRevB.64.113304 PACS number͑s͒: 61.46.ϩw, 73.22.Ϫf Silicon oxide has found important applications in wide fields such as microelectronics, optical communications, and thin-film technology. 1-3 Recent work 4 further showed that silicon oxide could also play an important role in the fabrication of an important nanometer material, the Si nanowire, 5,6 which has attracted much attention for its interesting quantum confinement effect as well as useful electrical, optical, mechanical, and chemical properties. The formation of Si nanowires was achieved by using Si powder sources mixed with SiO 2 . 4 A high yield of nanowires has been obtained when the chemical compositions of Si and O in the source are approximately equal. 7 On the contrary, the important role of oxide is not needed in the conventional growth mechanisms of nanowires. 8,9 To understand the oxide-assisted formation mechanism, the exploration of silicon oxide clusters about their geometric, electronic, and chemical properties would provide useful information.To promote various technological applications based on silicon oxide, theoretical investigations have been performed on small silicon oxide clusters. Systems, such as isolated SiO 2 , gas-phase oligomers (SiO 2 ) n ͑nр8, nϭ18͒, 10 Si(SiO 2 ) n (nϭ2,3), (SiO 2 ) n (nϭ1 -4), (SiO 2 ) n (n ϭ3 -5), 11 Si 3 O m (mϭ1 -6), 12 Si 2 O 4 2Ϫ , Si 2 O 5 2Ϫ , 13 charged and neutral Si n O m ͑nр6, mр12͒, 14 and (SiO) n (nр5), 15 have been studied using ab initio theories. Information achieved includes geometric structures, energetics, bonding, energy gaps, and valence electronic structures of these species. However, understanding of the oxide-assisted formation of Si nanowires in which silicon oxide acts as a special ''catalyst'' would require a systematic study of Si n O m . In this work, we have made such a systematic study of Si n O m (n,mϭ1 -8) at the quantum-mechanical level, aiming at elucidating the oxide-assisted formation mechanism of silicon nanowires.Energetically, the more favorable structure has been searched for each composition of Si n O m (n,mϭ1 -8) by means of calculations with density functional theory ͑DFT͒. The DFT calculations in this work used the popular B3LYP method, which is based on the Becke-type three-parameter density functional theory. 16 An economic basis set, where 3-21G and 6-31G* were selected to describe Si and O, respectively, according to their electronegativities and charge transfers, 17 was used in ...

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Si3Oy(y=

Cited by 114 publications

References 31 publications

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Fully Coordinated Silica Nanoclusters:(SiO2)NMolecular Rings

High reactivity of silicon suboxide clusters

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