Transport and mechanical properties of double-walled carbon nanotubes as a function of interwall distance

Badehian, Hojat Allah; Gharbavi, Khadijeh

doi:10.1080/15421406.2017.1344468

Cited by 12 publications

(4 citation statements)

References 20 publications

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“…The Young's modulus of DWCNTs was higher than that of SWCNTs, just like for C 3 NNTs. The highest Young's modulus of DWCNTs found in the zigzag structure (8,0),(16,0), 1553.3 GPa, is close to that reported earlier [49,50], further supporting the accuracy of our simulation and the results calculated for DWC 3 NNTs. Finally, considering Figure 7b,c, we found that failure stress and failure strain of zigzag DWC 3 NNTs were nearly two times lower than those of armchair DWC 3 NNTs having a close radius.…”

Section: Mechanical Properties Of Double-walled C 3 Nntssupporting

confidence: 90%

Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

et al. 2020

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Although the properties of carbon nanotubes (CNTs) are very well-known and are still extensively studied, a thorough understanding of other carbon-based nanomaterials such as C3N nanotubes (C3NNTs) is still missing. In this article, we used molecular dynamics simulation to investigate the effects of parameters such as chirality, diameter, number of walls, and temperature on the mechanical properties of C3N nanotubes, C3N nanobuds, and C3NNTs with various kinds of defects. We also modeled and tested the corresponding CNTs to validate the results and understand how replacing one C atom of CNT by one N atom affects the properties. Our results demonstrate that the Young’s modulus of single-walled C3NNTs (SWC3NNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWC3NNTs than in zigzag ones, unlike double-walled C3NNTs. Besides, adding a second and then a third wall to SWC3NNTs significantly improved their properties. In contrast, the properties of C3N nanobuds produced by attaching an increasing number of C60 fullerenes gradually decreased. Moreover, considering C3NNTs with different types of defects revealed that two-atom vacancies resulted in the greatest reduction of all the properties studied, while Stone–Wales defects had the lowest effect on them.

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Section: Mechanical Properties Of Double-walled C 3 Nntssupporting

confidence: 90%

Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

et al. 2020

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“…The highest Young's modulus of DWCNTs was 1553.3 GPa, calculated for the structure (8,0), (16,0). This value is within the range of previous reports for DWCNTs, thus supporting the accuracy of the results of this study [25,26].…”

Section: Mechanical Properties Of Double-walled Bc 3 Ntssupporting

confidence: 93%

A theoretical scenario for the mechanical failure of boron carbide nanotubes

Salmankhani

Karami

Mashhadzadeh

et al. 2021

Computational Materials Science

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“…Only with a previous DFT optimization of the outer nanotube, it is possible to obtain (after a MD relaxation), the stable configuration depicted in Figure E. This represents a remarkable finding, because only very few cases similar to this have been observed, such as that reported by Badehian et al…”

Section: Resultssupporting

confidence: 56%

“…Badehian et al studied the transport properties of zigzag/zigzag DWCNT. Specifically, the M@S (4,0)@(8,0) and M@M (6,0)@(12,0) systems.…”

Section: Resultsmentioning

confidence: 99%

Theoretical study on the electronic structure nature of single and double walled carbon nanotubes and its role on the electron transport

Espinosa‐Torres

Guillén‐López

Martínez-Juárez

et al. 2019

Int J of Quantum Chemistry

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Density functional theory and molecular dynamics (MD) calculations were used to evaluate electronic structure properties in a series of nanotubes with smallest possible diameters (both types: armchair and zigzag), and the corresponding chiral nanotubes (8,m) for 0 ≤ m ≤ 8. The calculations were performed considering a length of 16.5 Å. We evaluated a set of 26 combinations of dual nanotubes (armchair/armchair, zigzag/zigzag, armchair/zigzag, and zigzag/armchair), where the first label corresponds to the outer tube. We extended our study with nine additional systems of double-walled carbon nanotubes (DWCNT) with semiconductor nature. In this regard, we gave insight into the semiconductive or metallic nature inherited to the dual tubes. DWCNT systems were possible to construct by maintaining a radial distance of 3.392 Å for the armchair/armchair arrangement and 3.526 Å for the zigzag/zigzag type. It was considered as a reference, the interplanar distance of graphite (3.350 Å). Electronic transport calculations were also performed on selected DWCNT systems in order to understand the role played by the different symmetries under study. It was evidenced that the electronic structure nature of the systems rules the ability to transport electrons through the DWCNT interface. K E Y W O R D S DFT, DWCNT, electron transmission, energy storage, molecular dynamics 1 | INTRODUCTION Although some experimental efforts have been performed to understand the influence of shells in the electronic structure and electronic transport properties of double-walled carbon nanotubes (DWCNT), a systematic theoretical study to elucidate the relations among the morphology of the single-walled carbon nanotubes (SWCNT) components of DWCNT systems and the electronic transport through the assembled shells are not available in open literature.The study of SWCNT and multi-walled carbon nanotubes (MWCNT) has experienced an outstanding growth in the last decades as possible candidates for a wide range of applications due to their unique electrical, mechanical, and thermal properties. The electronic properties of carbon nanotubes (CNT) are remarkable and they have received great attention. For instance, due to the quantum confinement of the electrons in the circumferential direction, a SWCNT can be either metallic or semiconducting, depending on its geometry, which strongly depends on its chiral

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Transport and mechanical properties of double-walled carbon nanotubes as a function of interwall distance

Cited by 12 publications

References 20 publications

Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

A theoretical scenario for the mechanical failure of boron carbide nanotubes

Theoretical study on the electronic structure nature of single and double walled carbon nanotubes and its role on the electron transport

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