Density functional study of the metallization of a linear carbon chain inside single wall carbon nanotubes

Tapia, Alejandro; Aguilera, L.; Cab, C.; Medina-Esquivel, R. A.; Coss, Romeo de; Canto, G.

doi:10.1016/j.carbon.2010.07.011

Cited by 24 publications

(13 citation statements)

References 28 publications

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“…LCCs were predicted to be the stiffest materials [32], and they can even be used for spin transport [42]. Also, the LCC@CNT system can achieve metallic transport properties by a high density of states at the Fermi level, due to a combined effect of orbital hybridization and charge transfer [43,44]. Together with the tunable band gap, LCCs would be a promising candidate for future nanoelectronic, photonic, and spintronic devices.…”

Section: Discussionmentioning

confidence: 99%

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

Shi¹,

Rohringer²,

Wanko³

et al. 2017

Phys. Rev. Materials

120

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Ultra long linear carbon chains of more than 6000 carbon atoms have recently been synthesized within doublewalled carbon nanotubes, and they show a promising new route to one-atom-wide semiconductors with a direct band gap. Theoretical studies predicted that this band gap can be tuned by the length of the chains, the end groups, and their interactions with the environment. However, different density functionals lead to very different values of the band gap of infinitely long carbyne. In this work, we applied resonant Raman excitation spectroscopy with more than 50 laser wavelengths to determine for the first time the band gap of long carbon chains encapsulated inside DWCNTs. The experimentally determined band gaps ranging from 2.253 to 1.848 eV follow a linear relation with Raman frequency. This lower bound is the smallest band gap of linear carbon chains observed so far. The comparison with experimental data obtained for short chains in gas phase or in solution demonstrates the effect of the DWCNT encapsulation, leading to an essential downshift of the band gap. This is explained by the interaction between the carbon chain and the host tube, which greatly modifies the chain's bond length alternation. arXiv:1705.02259v2 [cond-mat.mtrl-sci]

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Section: Discussionmentioning

confidence: 99%

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

Shi¹,

Rohringer²,

Wanko³

et al. 2017

Phys. Rev. Materials

120

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“…Inside the DWCNTs the LLCCs are very stable and with high yield, which is of great impor-tant for further applications. Theoretical studies have shown that after inserting LLCCs inside the CNTs, the hybrid system would show metallic character, due to charge transfer from CNTs to the LLCCs, although both of the CNTs and LLCCs perform semiconductor properties themselves 44,45 .…”

Section: This Is Consistant With Reports On Fusion Of Linear Polyynesmentioning

confidence: 99%

Confined linear carbon chains as a route to bulk carbyne

et al. 2016

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The extreme instability and strong chemical activity of carbyne, the infinite sp 1 hybridized carbon chain, are responsible for its low possibility to survive at ambient conditions. Therefore, much less has been possible to explore about carbyne as compared to other novel carbon allotropes like fullerenes, nanotubes and graphene. Although end-capping groups can be used to stabilize a carbon chain, length limitation is still a barrier for its actual production, and even more for applications. Here, we report on a novel route for bulk production of record long acethylenic linear carbon chains protected by thin double-walled carbon nanotubes. A corresponding extremely high Raman band is the first proof of a truly bulk yield formation of very long arrangements, which is unambiguously confirmed by transmission electron microscopy. Our production establishes a way to exceptionally long stable carbon chains, and an elegant forerunner towards the final goal of a bulk production of essentially infinite carbyne.Different kinds of allotropes can be formed from elemental carbon due to its sp n hybridization 1 . 1 arXiv:1507.04896v2 [cond-mat.mtrl-sci]

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“…Note that the LCCs were encapsulated within the innermost tubes of the MWCNTs with three to five concentric tubules. A recent theoretical study on LCC's effect on the electronic properties of CNTs showed that the semiconducting CNT containing LCC displayed a metallic character due to charge transfer from the carbon nanotube to the linear carbon chain, even though both components were semiconducting [25]. In addition, we previously reported the contribution of metallic inner tubes to the electronic transport properties of DWCNT films by deactivating the outer tubes [41].…”

Section: Figurementioning

confidence: 87%

“…It is noteworthy that no scientific discussion has been reported to-date on the possible growth mechanism of LCCs inside MWCNTs in the arc process, or how they are stabilized under high temperature thermal treatments and/or in the presence of boron atoms. Moreover, there is also no experimental study on the electrical properties of LCCs@CNT systems because of the limited filling ratio of LCCs inside CNTs, even though theoretical studies proposed that a strong coupling interaction between LCCs and CNTs would alter significantly the electronic properties of CNTs [25]. In order to establish such points experimentally, the present study attempted to grow LCCs inside MWNTs via an atmospheric arc discharge in the presence of boron atoms, and especially without using any metal catalyst.…”

Section: Introductionmentioning

confidence: 99%

Linear carbon chains inside multi-walled carbon nanotubes: Growth mechanism, thermal stability and electrical properties

Kang

Fujisawa

et al. 2016

Carbon

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Linear carbon chains (LCCs) consisting of sp-hybridized carbon atoms are considered a fascinating 1D system and could be used in the fabrication of the next-generation molecular devices because of its ideal linear atomic nature. A large portion of long LCCs inside multi-walled carbon nanotubes (MWCNTs) were synthesized by atmospheric arc discharge in the presence of boron. Closed-end growth of MWCNTs in the arc process is suggested as a critical condition for the simultaneous growth of LCCs within the inner cores of carbon nanotubes. The strong Raman line around 1850 cm-1 was used to characterize the degree of *Manuscript Click here to view linked References

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Density functional study of the metallization of a linear carbon chain inside single wall carbon nanotubes

Cited by 24 publications

References 28 publications

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

Confined linear carbon chains as a route to bulk carbyne

Linear carbon chains inside multi-walled carbon nanotubes: Growth mechanism, thermal stability and electrical properties

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