Characteristics of bamboo defects in peapod-grown double-walled carbon nanotubes

Zólyomi, Viktor; Koltai, János; Visontai, Dávid; Oroszlány, László; Rusznyák, Á.; László, István; Kürti, J.

doi:10.1103/physrevb.82.195423

Cited by 4 publications

(6 citation statements)

References 24 publications

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“…Figure 5 shows the DFT-level density of states (DOS) of the bamboo in comparison to the DOS of the pristine (6,4) tube. The DOS shows the localized states in the junction in accordance with our previous study [3]. The DFT binding energies are presented in Table 3.…”

supporting

confidence: 85%

“…Each junction in the inner tube causes a distortion of the diameter analogously to a real bamboo. Extending our previous study [2,3] we have shown using topological and combinatorial arguments that at least two non-equivalent junctions can be formed with different arrangements of the pentagons and heptagons in the junction. The formation of junctions inside a nanotube was experimentally observed recently [4].…”

supporting

confidence: 53%

“…The results on ''452'' are published in Ref. [3] and are used here in comparison to the new results on ''524.'' The topologically determined connections are shown in Figs.…”

mentioning

confidence: 99%

“…The construction of the unit cell was detailed in Ref. [3]. Figures 3c and 4c show the optimized unit cells.…”

mentioning

confidence: 99%

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Carbon nanobamboo: Junctions between left and right handed single walled carbon nanotubes

Rusznyák

Koltai

Zólyomi

et al. 2012

Physica Status Solidi (b)

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Phone: þ36 1 372 2754, Fax: þ36 1 372 2757Heating of organic molecules, for example, fullerenes encapsulated in single walled carbon nanotubes can result in the coalescence of the molecules forming an inner tube. The growth of tubes with different diameters and/or chiralities can start at different places at the same time. The formation of a junction between the two different tubes depends on many parameters. A special case is when the two tubes have the same chiralities, but opposite handedness. We have shown using topological and combinatorial arguments that at least two non-equivalent junctions can be formed in these cases, with different arrangements of the pentagons and heptagons in the junction. We optimized the geometry using first principles method and investigated the effect of the junction on the electronic density of states of the bamboo-type nanotube.

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supporting

confidence: 85%

supporting

confidence: 53%

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Carbon nanobamboo: Junctions between left and right handed single walled carbon nanotubes

Rusznyák

Koltai

Zólyomi

et al. 2012

Physica Status Solidi (b)

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“…13,[26][27][28][29][30][31] It's very unfortunate that none of previous MD simulations has been able to end up with a well-defined chirality of inner tube and 35 thus the information about the peapods derived DWNTs is incomplete. This is due to the limited time scale of MD simulation.…”

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confidence: 99%

Multiple intra-tube junctions in the inner tube of peapod-derived double walled carbon nanotubes: theoretical study and experimental evidence

Fujisawa

et al. 2012

Nanoscale

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The coalescence process of fullerenes in the hollow core of single walled carbon nanotubes is systematically explored by the kinetic Monte Carlo method. Two elongation (or growth) modes via the coalescence (i) between an inner tube and fullerenes and (ii) between neighboring inner tubes are identified. It is found that the coalescence of two inner tubes mostly creates a very stable intra-tube junction which is composed of multiple pentagon-heptagon pairs. As a consequence, the study predicts that the inner tube of peapod derived double walled carbon nanotubes (DWNTs) must contain many intra-tube junctions. Careful high resolution transmission electron microscopy observation on peapodgrown DWNT sample provides experimental evidence of the presence of the junctions.

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Formation of nanoribbons by carbon atoms confined in a single-walled carbon nanotube—A molecular dynamics study

Eskandari

Koltai

László

et al. 2023

The Journal of Chemical Physics

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Carbon nanotubes can serve as one-dimensional nanoreactors for the in-tube synthesis of various nanostructures. Experimental observations have shown that chains, inner tubes, or nanoribbons can grow by the thermal decomposition of organic/organometallic molecules encapsulated in carbon nanotubes. The result of the process depends on the temperature, the diameter of the nanotube, and the type and amount of material introduced inside the tube. Nanoribbons are particularly promising materials for nanoelectronics. Motivated by recent experimental results observing the formation of carbon nanoribbons inside carbon nanotubes, molecular dynamics calculations were performed with the open source LAMMPS code to investigate the reactions between carbon atoms confined within a single-walled carbon nanotube. Our results show that the interatomic potentials behave differently in quasi-one-dimensional simulations of nanotube-confined space than in three-dimensional simulations. In particular, the Tersoff potential performs better than the widely used Reactive Force Field potential in describing the formation of carbon nanoribbons inside nanotubes. We also found a temperature window where the nanoribbons were formed with the fewest defects, i.e., with the largest flatness and the most hexagons, which is in agreement with the experimental temperature range.

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Characteristics of bamboo defects in peapod-grown double-walled carbon nanotubes

Cited by 4 publications

References 24 publications

Carbon nanobamboo: Junctions between left and right handed single walled carbon nanotubes

Carbon nanobamboo: Junctions between left and right handed single walled carbon nanotubes

Multiple intra-tube junctions in the inner tube of peapod-derived double walled carbon nanotubes: theoretical study and experimental evidence

Formation of nanoribbons by carbon atoms confined in a single-walled carbon nanotube—A molecular dynamics study

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