On the elastic properties of single-walled phagraphene nanotubes

Pereira, Marcelo Lopes; Sousa, José de; Brandão, W.H.S.; Aguiar, A. L.; Bizão, Rafael A.; Ribeiro, Luiz Antônio; Galvão, Douglas S.

doi:10.1016/j.cplett.2020.137830

Cited by 9 publications

(9 citation statements)

References 41 publications

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“…The Y Mod (estimated up to

ϵ_{C} \sim

5 %) and σ US (measured at critical strain) values for (0,3)/(7,0) PopNTs are

845.12 G P a / 842.14 G P a

and

150.00 G P a

129.42 G P a

, respectively. Those Y mod and σ US values are similar to the ones reported for conventional armchair and zigzag CNTs, and also Phagraphene tubes (PhaNTs) using the same methodology, [18,34] being however significantly higher than values found for Graphyne tubes (GyNTs) [34] . For instance, the average of Y mod values found for α ‐GyNTs is ten times smaller while Y mod values found for γ ‐GyNTs are about half of the values found for PopNTs.…”

Section: Resultssupporting

confidence: 81%

“…At this point, it is worth to mention that our results for (n,0) PopNTs suggest that they behave similarly to γ ‐GyNTs concerning the observed smaller resilience (low critical strain values). However, the (0,n) PopNTs have their flexibility compared with PhaNTs (

ϵ_{z} = 0.21

), and even a slightly high resilience than conventional CNTs (

ϵ_{z} = 0.14 - 0.17

) and (n,n) α ‐GyNTs (

ϵ_{z} = 0.18

), but still low resilience when compared to (n,0) α ‐GyNTs (

ϵ_{z} = 0.25

) [18,34] …”

Section: Resultsmentioning

confidence: 99%

2 D

carbon structures were already proposed, such as graphynes, [3] penta‐graphene [14–17] and phagraphene [18] . To the best of our knowledge, a comprehensive study on the mechanical properties of PopNTs was not reported so far.…”

Section: Introductionmentioning

confidence: 99%

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On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

et al. 2021

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Carbon‐based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5‐8‐5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities (()n,0 and ()0,n ) and/or diameters and at different temperatures (from 300 up to 1200 K). Results showed that the tubes are thermally stable (at least up to 1200 K). All tubes presented stress/strain curves with a quasi‐linear behavior followed by an abrupt drop of stress values. Interestingly, armchair‐like PopNTs (()0,n ) can stand a higher strain load before fracturing when contrasted to the zigzag‐like ones (()n,0 ). Moreover, it was obtained that Young's modulus (YMod) (750–900 GPa) and ultimate strength (σUS) (120–150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. YMod values obtained for PopNTs are not significantly temperature‐dependent. While the σUS values for the ()0,n showed a quasi‐linear dependence with the temperature, the ()n,0 exhibited no clear trends.

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“…The Y Mod (estimated up to

ϵ_{C} \sim

5 %) and σ US (measured at critical strain) values for (0,3)/(7,0) PopNTs are

845.12 G P a / 842.14 G P a

and

150.00 G P a

129.42 G P a

Section: Resultssupporting

confidence: 81%

ϵ_{z} = 0.21

), and even a slightly high resilience than conventional CNTs (

ϵ_{z} = 0.14 - 0.17

) and (n,n) α ‐GyNTs (

ϵ_{z} = 0.18

), but still low resilience when compared to (n,0) α ‐GyNTs (

ϵ_{z} = 0.25

) [18,34] …”

Section: Resultsmentioning

confidence: 99%

2 D

Section: Introductionmentioning

confidence: 99%

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On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

et al. 2021

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“…[34,35] Both carbon nanotubes (CNTs) and phagraphene nanotubes (PhaNTs) exhibit similar brittle fracture mechanisms between 15% to 20% of fractural strains. [36] Electronically driven optical properties of B-and N-doped CNTs are reviewed and novel properties are summarized, accordingly in ref. [37].…”

Section: Introductionmentioning

confidence: 99%

Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

Ghosh

Ghosal

Jana

2022

Advcd Theory and Sims

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Phagraphene is a theoretically predicted sp 2 hybridized, se-mimetallic allotrope of graphene. The semimetallic nature of phagraphene is robust against external strain and B-N co-doping. Being experimentally realized in a nanoribbon form, this is quite fascinating in the present scenario. In this theoretical study, optical and thermoelectric properties of phagraphene and its site-dependent B-N co-doped analogous configurations are critically investigated employing density functional theory. As a consequence of inherent rectangular symmetry and direction-dependent behavior of the structures, anisotropic optical responses are obtained. The strain-induced optical responses further confirm these observations. Different positions of the optical peaks for distinct configurations lead to an elegant way of structural identifications. The absorption spectra of the structures reveal that low-energy optical transitions take place due to p z orbitals. Besides, static dielectric constant and refractive index are enhanced for the co-doped structures. Furthermore, the thermoelectric responses of the structures are explored by adapting the semi-classical Boltzmann transport equation. Importantly, a significantly higher figure of merit has been perceived, which is quite uncommon among graphene allotropes.

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“…Similarly, as carbon nanotubes are generated rolling up graphene sheets, popgraphene nanotubes (PopNT) can be generated in the same way and are the subject of the present work. Indeed, many nanotubes based on 2D carbon structures were already proposed, such as graphynes [3], penta-graphene [14,15,16,17] and phagraphene [18]. To the best of our knowledge, a comprehensive study on the mechanical properties of PopNTs was not reported so far.…”

Section: Introductionmentioning

confidence: 99%

On the Mechanical Properties of Popgraphene-based Nanotubes: a Reactive Molecular Dynamics Study

Brandão¹,

Aguiar²,

Ribeiro³

et al. 2020

Preprint

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Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5 − 8 − 5 rings.We carried out fully atomistic reactive (ReaxFF) molecular dynamics for Pop-NTs of different chiralities ((n, 0) and (0, n)) and/or diameters and at different temperatures (from 300 up to 1200K). Results showed that the tubes are thermally stable (at least up to 1200K). All tubes presented stress/strain curves with a quasi-linear behavior followed by an abrupt drop of stress values. Interestingly, armchair-like PopNTs ((0, n)) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones ((n, 0)). Moreover, it was obtained that the Young's modulus (Y M od ) (750-900 GPa) and ultimate strength (σ U S ) (120-150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. Y M od values obtained for PopNTs are not significantly temperature dependent. While the σ U S values for the (0, n) showed a quasi-linear dependence with the temperature, the (n, 0) exhibited no clear trends.

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On the elastic properties of single-walled phagraphene nanotubes

Cited by 9 publications

References 41 publications

On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

On the Mechanical Properties of Popgraphene-based Nanotubes: a Reactive Molecular Dynamics Study

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