Stability of antiphase line defects in nanometer-sized boron nitride cones

Azevedo, S.; Mazzoni, Mário S. C.; Nunes, R. W.; Chacham, H.

doi:10.1103/physrevb.70.205412

Cited by 66 publications

(35 citation statements)

References 26 publications

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“…To realize such investigation, we have used a zero-temperature thermodynamic approach based on the prior determination of chemical potentials, which has been proposed in previous works [15,22]. In this approach, the chemical potentials are µ To address the energetic of BN monolayers, nanotubes, and nanocones, we must distinguish among different techniques that can be employed in their synthesis.…”

Section: Resultsmentioning

confidence: 99%

“…For the cases, where the samples are obtained by laser ablation or arch discharge from hexagonal BN, we can have either an nitrogen-or a boron-rich environment, depending on the specific atomic reservoir employed. In the N-rich environment, µ N is obtained from N 2 at its gas phase, whereas a metallic α-β phase is used as the reservoir for the B-rich environment [22]. In both cases, µ N and µ B are linked by the thermodynamic constraint,…”

Section: Resultsmentioning

confidence: 99%

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Energetic stability of boron nitride nanostructures doped with one carbon atom

Gonçalves

Azevedo

Moraes

et al. 2009

Int J of Quantum Chemistry

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ABSTRACT:We have investigated, using first-principles calculations, the role of a substitutional carbon atom on the geometric stability of boron nitride monolayers, nanotubes, and nanocones. It is shown that the formation of energy depends on the number of atoms for the monolayers and on the diameter for the tubes. It is also found, for the carbon-doped boron nitride nanotubes, that the value for the strain energy approaches the one obtained for nondoped tubes with increasing diameter. For the structural stability, we have verified that the doping, which introduces an excess of nitrogen or boron, makes each structure more favorable in its reverse atmosphere, i.e., excess of nitrogen is more stable in a boron-rich growth environment, whereas excess of boron is preferred in a nitrogen-rich condition.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Energetic stability of boron nitride nanostructures doped with one carbon atom

Gonçalves

Azevedo

Moraes

et al. 2009

Int J of Quantum Chemistry

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“…As shown in Refs. [25,18], in a condition of chemical equilibrium, the relative stability of the structures is determined by the quantity E form =n poor , where n poor is the number of atoms of the species for which the environment is poor [n B ðn N Þ in the N-rich(B-rich) case]. The underlined numbers in Table 1 indicate the most stable structures.…”

Section: Relative Stabilitymentioning

confidence: 99%

“…These 120 disclinations are usually modeled as having a fourmembered ring at the apex, but theoretical calculation indicate that non-stoichiometric BN fullerenes, consisting of pentagon pairs replacing the four-membered rings, may be energetically favored, depending on the stoichiometric condition of growth [16,17]. Recently [18] showed that cones with a line defect, that contain B-B or N-N bonds, can be more stable than those without one.…”

Section: Introductionmentioning

confidence: 98%

Stability and electronic structure of BN negative disclination

Azevedo

2005

Journal of Solid State Chemistry

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“…The BN nanocones have three types of covalent bonds; those are B-N, B-B, and N-N bonds [14], which result in the different physical, chemical, and electronic properties between carbon and BN nanostructures. The disclination angles of BN nanocones are the same with those of carbon nanocones, and those different disclination angles of BN nanocones have been synthesized experimentally [15][16][17][18][19]. Due to the existence of non B-N bonds in which disclination angles are 60° and 300°, these two types of BN nanocones are defective and the mechanical properties may be affected.…”

Section: Introductionmentioning

confidence: 99%

Torsional Properties of Boron Nitride Nanocones with Different Cone Heights, Disclination Angles and Simulation Temperatures

Tian

Yang

et al. 2015

NANO

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Dawei. (2015) Torsional properties of Boron Nitride nanocones with different cone heights, disclination angles and simulation temperatures. Nano, 10 (7). 1550097 Permanent WRAP url: http://wrap.warwick.ac.uk/76436 Copyright and reuse:The Warwick Research Archive Portal (WRAP) makes this work of researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP has been checked for eligibility before being made available.Copies of full items can be used for personal research or study, educational, or not-forprofit purposes without prior permission or charge. Provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. Publisher statement:Electronic version of an article published as Nano, 10(7),2015,1550097, Article 10.1142/S1793292015500976 © copyright World Scientific Publishing Company. http://www.worldscientific.com/doi/abs/10.1142/S1793292015500976 A note on versions: The version presented here may differ from the published version or, version of record, if you wish to cite this item you are advised to consult the publisher's version. Please see the 'permanent WRAP url' above for details on accessing the published version and note that access may require a subscription. AbstractThe torsional properties of single-walled boron nitride (BN) nanocones at different cone heights, disclination angles and simulation temperatures have been investigated using molecular dynamics (MD) simulation. The simulation results indicate that the torque and average potential energy decrease with the increasing cone height and disclination angle, and the failure torsion angle increases with the increasing cone height and disclination angle. For different simulation temperatures, the torsional behavior of BN nanocones at higher simulation temperature is more serious and earlier to reach a failure point, the maximum torque and average potential energy of the system decrease with the increasing simulation temperature. For different loading rates, the failure torsion angle decreases with the increasing loading rate, so the fracture of BN nanocone is occured earlier with higher loading rate. Therefore, the cone height, disclination angle, simulation temperature and loading rate are considered to be four main influencing factors for the torsional properties of the BN nanocones.

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Stability of antiphase line defects in nanometer-sized boron nitride cones

Cited by 66 publications

References 26 publications

Energetic stability of boron nitride nanostructures doped with one carbon atom

Energetic stability of boron nitride nanostructures doped with one carbon atom

Stability and electronic structure of BN negative disclination

Torsional Properties of Boron Nitride Nanocones with Different Cone Heights, Disclination Angles and Simulation Temperatures

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