Stability investigation and thermal behavior of a hypothetical silicon nanotube

Fagan, Solange B.; Mota, Ronaldo; Baierle, R. J.; Paiva, Gustavo Luiz Alkmin; Silva, A.J.R. da; Fazzio, Adalberto

doi:10.1016/s0166-1280(00)00777-6

Cited by 105 publications

(75 citation statements)

References 25 publications

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“…This is an expected result, since the structure becomes more graphene-like with the increasing radius. Calculated strain energies given by inset in Fig.3 are also in agreement with the results obtained by Fagan et al [7] and Barnard et al [8] Calculated value of the strain energy of a zigzag SWSiNT is smaller than the strain energy of a zigzag SWCNT having comparable radius. [41] In classical theory of elasticity the strain (or curvature) energy of a tubular structure is given by the expression E S = α/R 2 , where α is a function of Young's modulus and thickness of the tube's wall.…”

Section: Single Wall Silicon Nanotubes a Energetics And Stabilitysupporting

confidence: 88%

“…The disagreement between the present one and those of Fagan et al [6,7] may be due to the differences in pseudopotentials and in the approximation of exchange correlation potential. Note that the transition of (n, 0) SWSiNTs from metallic to semiconducting state through gap opening may occur at n that is smaller than predicted by the present study as well by Fagan et al, if self-energy correction are taken into account by GW method.…”

Section: B Mechanical Propertiescontrasting

confidence: 83%

“…Based on LDA calculation Fagan et al [6,7] also found (6,6) and (6,0) SWSiNT's metallic, but they predicted (10,0) and (12,0) zigzag nanotubes are semiconductor with a small band gap of 0.1 eV. The disagreement between the present one and those of Fagan et al [6,7] may be due to the differences in pseudopotentials and in the approximation of exchange correlation potential.…”

Section: B Mechanical Propertiescontrasting

confidence: 53%

“…Fagan et al [6,7] have investigated the structural and electronic properties of chiral SWSiNTs based on Density Functional Theory (DFT). Barnard et al [8] have examined the dependence of heat of formation and binding energy of SWSiNTs on their radius and chirality.…”

Section: Introductionmentioning

confidence: 99%

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Silicon and III-V compound nanotubes: Structural and electronic properties

2005

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Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V compounds. Starting from precursor graphene-like structures we investigated the stability, energetics and electronic structure of zigzag and armchair tubes using first-principles pseudopotential plane wave method and finite temperature ab-initio molecular dynamics calculations. We showed that (n,0) zigzag and (n,n) armchair nanotubes of silicon having n ≥ 6 are stable but those with n < 6 can be stabilized by internal or external adsorption of transition metal elements. Some of these tubes have magnetic ground state leading to spintronic properties. We also examined the stability of nanotubes under radial and axial deformation. Owing to the weakness of radial restoring force, stable Si nanotubes are radially soft. Undeformed zigzag nanotubes are found to be metallic for 6 ≤ n ≤ 11 due to curvature effect; but a gap starts to open for n ≥ 12. Furthermore, we identified stable tubular structures formed by stacking of Si polygons. We found AlP, GaAs, and GaN (8,0) single-wall nanotubes stable and semiconducting. Our results are compared with those of single-wall carbon nanotubes.

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Section: Single Wall Silicon Nanotubes a Energetics And Stabilitysupporting

confidence: 88%

Section: B Mechanical Propertiescontrasting

confidence: 83%

Section: B Mechanical Propertiescontrasting

confidence: 53%

Section: Introductionmentioning

confidence: 99%

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Silicon and III-V compound nanotubes: Structural and electronic properties

2005

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“…S.B. Fagan et al studied the electronic properties of the periodic structure of SiNTs, the results showed, depending on their chiralities and diameters, the silicon nanotubes may present metallic (armchair) or semiconductor (zigzag and mixed) behaviors [21].Thus, modeling method has a significant influence on the prediction of the electronic properties for nanotubes.…”

Section: Introductionmentioning

confidence: 99%

Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes

Xu¹,

Jiang²,

Fu³

et al. 2015

Proceedings of the 2015 International Power, Electronics and Materials Engineering Conference

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Abstract. Based on the density functional theory (DFT), we predict electronic properties of the non-periodic structure and the periodic structure of carbon nanotubes (CNTs) and silicon nanotubes (SiNTs). In the simulation process, we studied how to increase the length of nanotubes or add H atoms to dangling bond to describe the feasibility of the non-periodic structure. The results show that, for the non-periodic structure of CNTs, compared with only increasing the length of the nanotubes, the simulation result of adding H atoms to dangling bond is better. For the non-periodic structure of SiNTs, the simulation result of increasing the length is more reasonable.

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Novel silicon nanorings: Persilacyclacenes at DFT

Kassaee¹,

Arefrad²,

Ghambarian³

2007

Int J of Quantum Chemistry

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Structures, energies, and aromatic 24 , respectively, at B3LYP levels (n, number of fused benzenoid rings). These are a brand of silicon nanorings that bear a resemblance to the shortest zig-zag silicon nanotubes (SiNTs), henceforth referred to as SiNRs. The NBO results show nearly sp 2 -hybridization for virtually all Si atoms of our SiNRs. This is in contrast to most reports where sp 3 -hybridization is proposed for typical SiNTs. Comparison between the optimized SiNRs and their corresponding planar (polyacenic) forms shows longer bond lengths for the former, due to their curvatures. Except for sterically hindered Si 24 H 12 (n ϭ 6), all even SiNRs (n ϭ 8, 10, and 12), are more aromatic than the odd ones (n ϭ 7, 9, and 11). Such a higher aromaticity is witnessed inside, outside, and on the surface of the scrutinized SiNRs. Also, except for Si 44 H 22 (n ϭ 11), the energy gaps (⌬E HOMOϪLUMO ) for the odd set of SiNRs, as well as the even set, appear inversely proportional to their corresponding diameters, per se. Except for the sterically hindered SiNRs with n ϭ 6 or 7, all the even SiNRs enjoy a higher stability (aromaticity) and conductivity for showing lower ⌬E HOMOϪLUMO than the odd ones. Evidently, the ideal diameter for persilacyclacenes (SiNRs) studied is from 0.92 to 1.42 nm, corresponding to n ϭ 8 -12, respectively. Higher than 1.42 nm causes structural disorders while lower than 0.92 brings about bond localization due to the high-steric effects.

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Stability investigation and thermal behavior of a hypothetical silicon nanotube

Cited by 105 publications

References 25 publications

Silicon and III-V compound nanotubes: Structural and electronic properties

Silicon and III-V compound nanotubes: Structural and electronic properties

Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes

Novel silicon nanorings: Persilacyclacenes at DFT

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