Comparative theoretical study of single-wall carbon and boron-nitride nanotubes

Akdim, Brahim; Pachter, Ruth; Duan, Xiaofeng; Adams, W. Wade

doi:10.1103/physrevb.67.245404

Cited by 152 publications

(101 citation statements)

References 44 publications

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“…3.2Å. These results are comparable to the results for the adsorption at the sidewall of a SWCNT [18]. …”

Section: Structural Parameterssupporting

confidence: 80%

“…The increase in the C-C bond length at the adsorption site by 15% and 16%, for the h-h and h-p sites, respectively, demonstrated a weakening of the bonds upon O 3 adsorption, being similar to our results for sidewall ozonation [18], but larger than for O 2 [9], which is consistent with the well known reactivity of ozone [19]. In addition, a decrease of the bond angle in O 3 by 16% upon adsorption was notable.…”

Section: Structural Parameterssupporting

confidence: 79%

“…In the presence of an applied field, although the changes in the IPs for config.-c and config.-d were larger than for config.-b (Table 2), variations are small overall, and the emission enhancement is mostly due to the etching of the carbon nanotube tips [10]. The changes in the HOMO values (Table 3) are consistent with the trend obtained for IPs, while variations observed for the two different adsorption sites are being further examined [18]. Mulliken population analyses show charge transfer to the adsorbed O 3 moiety, explaining the increase of the IP, as compared to pristine SWCNTs (Figure 2).…”

Section: Ionization Potentialssupporting

confidence: 76%

“…Mulliken population analyses show charge transfer to the adsorbed O 3 moiety, explaining the increase of the IP, as compared to pristine SWCNTs (Figure 2). A larger charge transfer was obtained for two O 3 adducts [18]. …”

Section: Ionization Potentialsmentioning

confidence: 88%

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Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Akdim

Kar

Shiffler

et al. 2006

Computational Science – ICCS 2006

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Abstract. In this study, we report density functional theory calculations to examine the effects of O 3 adsorption on the field emission properties of capped C(5,5) single-wall carbon nanotubes. Structural changes, adsorption energies, and the first ionization potential for possible adsorption sites are discussed, including an applied field in the calculations. The results suggest a suppression of the emission upon O 3 adsorption, explained by the charge transfer, while the favored adsorption for the etched structures rationalizes enhancement due to sharper tips upon opening of the carbon nanotube when ozonized, consistent with experimental observations.

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“…3.2Å. These results are comparable to the results for the adsorption at the sidewall of a SWCNT [18]. …”

Section: Structural Parameterssupporting

confidence: 80%

Section: Structural Parameterssupporting

confidence: 79%

Section: Ionization Potentialssupporting

confidence: 76%

Section: Ionization Potentialsmentioning

confidence: 88%

See 2 more Smart Citations

Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Akdim

Kar

Shiffler

et al. 2006

Computational Science – ICCS 2006

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“…Several researchers [6,7,8] find that the boron atoms all lie one distance from the nanotube axis r B and the nitrogen atoms lie another slightly larger distance r N from the same axis. The element specific structure is also apparent in the bond angles and Barnard et al [7] who find that boron has bonds in a more planar arrangement close to 120°, whereas nitrogen has bonds that are bent more out of the plane and the adjacent bond angles vary from 120°more than is seen for boron.…”

Section: Two Species Polyhedral Modelmentioning

confidence: 99%

Polyhedral model for boron nitride nanotubes

Cox

Hill

2009

AIP Conference Proceedings

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The conventional rolled-up model for nanotubes does not apply to very small radii tubes, for which curvature effects become significant. An existing geometric model for carbon nanotubes proposed by the authors, which accommodates this deficiency and which is based on the exact polyhedral cylindrical structure, is extended to a nanotube structure involving two species of atoms in equal proportion, and in particular boron nitride nanotubes. This generalisation allows the principle features to be included as the fundamental assumptions of the model, such as equal bond length but distinct bond angles and radii between the two species. The polyhedral model is based on the five simple geometric assumptions: (i) all bonds are of equal length; (ii) all bond angles for the boron atoms are equal; (iii) all boron atoms lie at an equal distance from the nanotube axis; (iv) all nitrogen atoms lie at an equal distance from the nanotube axis; and (v) there exists a fixed ratio of pyramidal height τ, between the boron species compared with the corresponding height in a symmetric single species nanotube. Working from these postulates, expressions are derived for the various structural parameters such as radii and bond angles for the two species for general values of the chiral vector numbers (n, m). The new model incorporates the additional constant of proportionality τ, which we assume applies to all nanotubes comprising the same elements and is such that τ = 1 for a single species nanotube. Comparison with ab initio studies suggest that this assumption is entirely reasonable, and in particular we determine the value τ = 0.56±0.04 for boron nitride. Abstract. The conventional rolled-up model for nanotubes does not apply to very small radii tubes, for which curvature effects become significant. An existing geometric model for carbon nanotubes proposed by the authors, which accommodates this deficiency and which is based on the exact polyhedral cylindrical structure, is extended to a nanotube structure involving two species of atoms in equal proportion, and in particular boron nitride nanotubes. This generalisation allows the principle features to be included as the fundamental assumptions of the model, such as equal bond length but distinct bond angles and radii between the two species. The polyhedral model is based on the five simple geometric assumptions: (i) all bonds are of equal length; (ii) all bond angles for the boron atoms are equal; (iii) all boron atoms lie at an equal distance from the nanotube axis; (iv) all nitrogen atoms lie at an equal distance from the nanotube axis; and (v) there exists a fixed ratio of pyramidal height τ, between the boron species compared with the corresponding height in a symmetric single species nanotube. Working from these postulates, expressions are derived for the various structural parameters such as radii and bond angles for the two species for general values of the chiral vector numbers (n, m). The new model incorporates the additional constant of proportionality τ, which we a...

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Engineering Strong Intergraphene Shear Resistance in Multi‐walled Carbon Nanotubes and Dramatic Tensile Improvements

Estili

Kawasaki

2010

Advanced Materials

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Strong intergraphene shear resistance is engineered in multi‐walled carbon nanotubes (MWCNTs) by embedding the nanotubes into a compressive‐stressing ceramic environment to exploit the exceptional strength of its inner graphene walls during tensile loading. A dramatic enhancement in the tensile failure load of MWCNT is achieved in the ceramic environment and a new “multi‐wall” failure mechanism is discovered.

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Comparative theoretical study of single-wall carbon and boron-nitride nanotubes

Cited by 152 publications

References 44 publications

Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Polyhedral model for boron nitride nanotubes

Engineering Strong Intergraphene Shear Resistance in Multi‐walled Carbon Nanotubes and Dramatic Tensile Improvements

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