Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Chkhartishvili, Levan; Murusidze, I. G.

doi:10.4236/msa.2010.14035

Cited by 5 publications

(4 citation statements)

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“…In particular, quasi-classical approach can be used for this purpose (physical theory and related mathematical problems see in [33] and [34,35], respectively), which successfully have been applied to other structural modifications of boron nitride. Recently, the relative stability of the small-and intermediate-diameter BN nanotubes has been studied by this method, and a complex dependence of the molar energy on the diameter was obtained [30,36]. As for the equilibrium bonds length, for all calculated single-walled boron nitride nanotubes it is found to be in satisfactory agreement with experimental value obtained for the intra-layer bonds length in BN layered crystals.…”

Section: Analytical Polyhedral Modelsupporting

confidence: 63%

Geometrical Model Based Refinements in Nanotube Chiral Indices

Chkhartishvili¹,

Berberashvili²

2011

WJNSE

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Section: Analytical Polyhedral Modelsupporting

confidence: 63%

Geometrical Model Based Refinements in Nanotube Chiral Indices

Chkhartishvili¹,

Berberashvili²

2011

WJNSE

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“…Recent studies have demonstrated that graphene, transition metal dichalcogenides, and other twodimensional (2D) layered materials have great potential for the development of future advanced material systems and nanodevices. [1][2][3][4][5][6] Hexagonal boron nitride (h-BN) is one such 2D material that has stimulated extensive interest both theoretically [7][8][9][10][11] and experimentally. 3,12,13 This insulating, wide bandgap ($ 6 eV) material is sometimes referred to as \white graphene" due to its white appearance in powder form andits hexagonal lattice structure.…”

Section: Introductionmentioning

confidence: 99%

Inversion of the Electrical and Optical Properties of Partially Oxidized Hexagonal Boron Nitride

Nayak¹,

Lee²,

Chang³

et al. 2014

NANO

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By acoustically irradiating pristine, white, electrically insulating h- BN in aqueous environment we were able to invert its material properties. The resulting dark, electrically conductive h- BN (referred to as partially oxidized h- BN or PO- hBN ) shows a significant decrease in optical transmission (>60%) and bandgap (from 5.46 eV to 3.97 eV). Besides employing a wide variety of analytical techniques (optical and electrical measurements, Raman spectroscopy, SEM imaging, EDS, X-Ray diffraction, XPS and TOF-SIMS) to study the material properties of pristine and irradiated h- BN , our investigation suggests the basic mechanism leading to the dramatic changes following the acoustic treatment. We find that the degree of inversion arises from the degree of h- BN surface or edge oxidation which heavily depends on the acoustic energy density provided to the pristine h- BN platelets during the solution-based process. This provides a facile avenue for the realization of materials with tuned physical and chemical properties that depart from the intrinsic behavior of pristine h- BN .

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“…A semi-empirical estimate of the ratio of the bond strengths of boronitrene/graphene, taking into account the bond length and the effectively bonded valence electron number, yields a value of 0.71 for the tensile unbinding forces and 0.72 for the tensile bond strengths [49]. A somewhat higher ratio of the bonding energies of 0.75 is obtained from the dissociation energies determined by MD simulations for the sp 2 -hybridized B-N bond of 4.0 eV [50,51] in comparison with 5.37 eV for the sp 2 -hybridized carbon bond [52]. Furthermore, the ratio of the lowest line energies with reconstructed edges of boronitrene and graphene is with 0.80 still in reasonable agreement with the ratio of bond strengths and bond energies.…”

Section: Intrinsic Boronitrenementioning

confidence: 97%

“…In figure 3 the boronitrene/graphene ratios of the Young's modulus, fracture strength, line energy, and fracture toughness are compared with the ratio of the ideal tensile strengths obtained by the bond force model [49] and the chemical bond energies [50][51][52]. This plot suggests that the differences in the mechanical properties of boronitrene and graphene, not only of their fracture strength, can be explained by the different bond strength and dissociation energy of the constituent bonds.…”

Section: Intrinsic Boronitrenementioning

confidence: 99%

Relationships between the elastic and fracture properties of boronitrene and molybdenum disulfide and those of graphene

Hess

2017

Nanotechnology

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A consistent set of 2D elastic and fracture properties of hexagonal boron nitride (h-BN) monolayers (boronitrene) and molybdenum disulfide (MoS) nanosheets is derived. Reported literature values for Young's moduli and fracture strengths, based on experiments and DFT calculations, were used to estimate the line or edge energy with a local 2D bond-breaking model. Consistent information was obtained for intrinsic fracture properties. The basic mechanical properties of boronitrene are roughly 25% lower than the corresponding graphene values. This is consistent with the tensile bond force model, and the lower ionic-covalent bonding energy of sp-hybridized B-N bonds in comparison with sp-hybridized carbon bonds. While the intrinsic stiffness and strength of MoS correlate with the strength of its constituent chemical bonds, DFT calculations of the line or edge energy scale with roughly two times the Mo-S bonding energy, whereas the 2D bond-breaking model yields a correlation similar to that found for h-BN. Additional failure properties such as the fracture toughness and strain energy release rate were determined. Together with the intrinsic strengths a Griffith plot of the effective strength of defective h-BN and MoS versus the square root of half the defect size of single defects such as (multi)vacancies and micro-cracks exhibits a slope similar to that of the graphene plot.

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Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Abstract: Molar binding energy of the boron nitride single-walled zigzag and armchair nanotubes is

Cited by 5 publications

References 82 publications

Geometrical Model Based Refinements in Nanotube Chiral Indices

Geometrical Model Based Refinements in Nanotube Chiral Indices

Inversion of the Electrical and Optical Properties of Partially Oxidized Hexagonal Boron Nitride

Relationships between the elastic and fracture properties of boronitrene and molybdenum disulfide and those of graphene

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