Effects of pressure on the structural and electronic properties of linear carbon chains encapsulated in double wall carbon nanotubes

Neves, W.Q.; Alencar, Rafael S.; Ferreira, Ramon Sousa Barros; Torres-Dias, Abraao C.; Andrade, N. F.; San-Miguel, Alfonso; Kim, Y.A.; Endo, Morinobu; Kim, D.W.; Muramatsu, Hiroyuki; Aguiar, A. L.; Filho, A. G. Souza

doi:10.1016/j.carbon.2018.01.084

Cited by 48 publications

(48 citation statements)

References 64 publications

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“…Raman spectroscopy is a powerful tool to characterise confined chains as the C-mode directly reports the chain's BLA and the Raman characteristics of the encasing carbon nanotubes are well known. It has enabled the study of pressure, charge transfer, and screening e↵ects on the chains and their nanotubes hosts, and revealed that the chirality of the encasing nanotube determines the BLA and hence the band gap and the C-mode frequency of the encapsulated LLCC [10,11,12,6]. The importance of Raman spectroscopy in characterising confined LLCCs is highlighted by the fact that the carbon nanotube hosts prohibit alternative direct optical methods such as absorption or photoluminescence spectroscopy by spectral overlap or quenching, respectively [13].…”

Section: Introductionmentioning

confidence: 99%

Raman resonance profile of an individual confined long linear carbon chain

Heeg

Shi

Pichler

et al. 2018

Carbon

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This paper reports tip-enhanced, polarization dependent and excitation energy dependent Raman measurements of an individual long linear carbon chain confined in a double-walled carbon nanotube. We determine the band gap of the chain (2.093 eV) from a Raman resonance profile with a line width = 145 meV, which corresponds to a lifetime of ⌧ = 4.5 fs for the excited state of the chain. In the absence of external perturbations, this suggests that the chain's excited state dynamics depend on the confinement inside the nanotube and therefore on the chirality of the encasing carbon nanotube.

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Section: Introductionmentioning

confidence: 99%

Raman resonance profile of an individual confined long linear carbon chain

Heeg

Shi

Pichler

et al. 2018

Carbon

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“…The local mode force constants can quickly be calculated after a routine frequency calculation and therefore, can provide important guidance for the synthesis of a compound with a C−C bond of a particular strength. Work is in progress to investigate long CC bonds in nanotubes and crystals under pressure at ambient temperature [ 139 , 140 , 141 , 142 , 143 ].…”

Section: Conclusion and Outlookmentioning

confidence: 99%

Exceptionally Long Covalent CC Bonds—A Local Vibrational Mode Study

et al. 2021

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For decades one has strived to synthesize a compound with the longest covalent C-C bond applying predominantly steric hindrance and/or strain to achieve this goal. On the other hand electronic effects have been added to the repertoire, such as realized in the electron deficient ethane radical cation in its D3d form. Recently, negative hyperconjugation effects occurring in diamino-o-carborane analogs such as di-N,N-dimethylamino-o-carborane have been held responsible for their long C-C bonds. In this work we systematically analyzed CC bonding in a diverse set of 53 molecules including clamped bonds, highly sterically strained complexes such as diamondoid dimers, electron deficient species, and di-N,N-dimethylamino-o-carborane to cover the whole spectrum of possibilities for elongating a covalent C-C bond to the limit. As a quantitative intrinsic bond strength measure, we utilized local vibrational CC stretching force constants ka(CC) and related bond strength orders BSO n(CC), computed at the ωB97X-D/aug-cc-pVTZ level of theory. Our systematic study quantifies for the first time that whereas steric hindrance and/or strain definitely elongate a C-C bond, electronic effects can lead to even longer and weaker C-C bonds. Within our set of molecules the electron deficient ethane radical cation, in D3d symmetry, acquires the longest C-C bond with a length of 1.935 Å followed by di-N,N-dimethylamino-o-carborane with a bond length of 1.930 Å. However, the C-C bond in di-N,N-dimethylamino-o-carborane is the weakest with a BSO n value of 0.209 compared to 0.286 for the ethane radical cation; another example that the longer bond is not always the weaker bond. Based on our findings we provide new guidelines for the general characterization of CC bonds based on local vibrational CC stretching force constants and for future design of compounds with long C-C bonds.

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“…Due to high reactivity of carbon, it is technologically challenging to create long carbon chains using conventional physical vapor deposition methods such as arc discharge [9,10], laser ablation [11][12][13] and on-surface synthesis [14,15]. In this respect, multi-walled carbon nanotubes (CNTs) are found to be the best environment for the bottom-up growth of linear carbon chains [16][17][18][19]. Record-long linear chain (up to 6000 carbon atoms) has already been synthesized using this method [20].…”

Section: Introductionmentioning

confidence: 99%

Effect of chemical modification on electronic transport properties of carbyne

et al. 2021

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Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

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Effects of pressure on the structural and electronic properties of linear carbon chains encapsulated in double wall carbon nanotubes

Cited by 48 publications

References 64 publications

Raman resonance profile of an individual confined long linear carbon chain

Raman resonance profile of an individual confined long linear carbon chain

Exceptionally Long Covalent CC Bonds—A Local Vibrational Mode Study

Effect of chemical modification on electronic transport properties of carbyne

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