Energetics and electronic properties of twisted single-walled carbon nanotubes

Kato, Koichiro; Koretsune, Takashi; Saito, Susumu

doi:10.1103/physrevb.85.115448

Cited by 15 publications

(23 citation statements)

References 32 publications

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“…Excitonic band structure analysis is also performed by assigning all the CD peaks to allowed optical transitions. Our results are in excellent agreement with the DFT calculations, which include asymmetries of the valence and conduction bands6. Interestingly, a plot of the allowed E ij transitions against the SWCNT diameters shows a typical ‘family behaviour', which suggest that our results are quite reasonable.…”

supporting

confidence: 85%

“…The experimental results based on CD spectra were compared with the electronic density of states (DOS) calculated by DFT using local density approximation (LDA)6 (see Supplementary Fig. 10).…”

Section: Resultsmentioning

confidence: 99%

“…On the other hand, Saito et al . have already published DFT band structures for most of SWCNTs using LDA6. They also compared LDA and GW calculations for (7,0) SWCNT and found that well known bandgap underestimation in LDA can be corrected by simple bandgap enlargement42.…”

Section: Resultsmentioning

confidence: 99%

“…succeeded in measuring the cross-polarized optical transitions using aligned SWCNTs, the results were limited. Previously, the detailed band structures of specific SWCNTs could only be obtained by density functional theory (DFT) calculations as predictions6 except in the case of experimental studies utilizing scanning tunnelling spectroscopy78. On the other hand, the DFT calculations suggest that all optically allowed transitions E ii and E ij are observable in circular dichroism (CD) spectra, even for randomly aligned chiral SWCNTs91011 due to the comparable signal intensities of both transitions.…”

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confidence: 99%

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Experimental determination of excitonic band structures of single-walled carbon nanotubes using circular dichroism spectra

et al. 2016

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Experimental band structure analyses of single-walled carbon nanotubes have not yet been reported, to the best of our knowledge, except for a limited number of reports using scanning tunnelling spectroscopy. Here we demonstrate the experimental determination of the excitonic band structures of single-chirality single-walled carbon nanotubes using their circular dichroism spectra. In this analysis, we use gel column chromatography combining overloading selective adsorption with stepwise elution to separate 12 different single-chirality enantiomers. Our samples show higher circular dichroism intensities than the highest values reported in previous works, indicating their high enantiomeric purity. Excitonic band structure analysis is performed by assigning all observed Eii and Eij optical transitions in the circular dichroism spectra. The results reproduce the asymmetric structures of the valence and conduction bands predicted by density functional theory. Finally, we demonstrate that an extended empirical formula can estimate Eij optical transition energies for any (n,m) species.

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confidence: 85%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

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Experimental determination of excitonic band structures of single-walled carbon nanotubes using circular dichroism spectra

et al. 2016

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“…These quantities are related to energies of formation and this approach is compared to previous studies found in the literature involving quantities such as strain energy 18,19 or electronic energy. 23,24 Specific details of our methods are given in the next section. This approach provides a useful tool in the characterization, preparation, and applications of these structures in the fast growing field of nanotechnology.…”

Section: -5mentioning

confidence: 99%

Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

et al. 2014

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Chirality fingerprinting and geometrical determination of single-walled carbon nanotubes: Analysis of fine structure of X-ray diffraction pattern

Mitsuyama

Tadera

Kyakuno

et al. 2014

Carbon

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Single-walled carbon nanotubes (SWCNTs) are seamless cylindrical tubes consisting of carbon atoms with diameters ranging from less than one nanometer to a few nanometers. The arrangement of carbon atoms in a SWCNT is uniquely specified by using a pair of integers (n,m) referred to as the chiral indices. While the detailed structures, such as a carbon-carbon bond length, should be important, they have not been fully clarified yet. In this work, we examine the possibility of powder X-ray diffraction (XRD) method to characterize structures of SWCNTs. It is found that the XRD is a useful tool to "fingerprint" the chiral indices of bulk SWCNT samples. Besides, we find that information on the detailed structure within a SWCNT can be obtained from the XRD pattern. The application to a highly concentrated SWCNTs clarifies that the (6, 5) SWCNT is expanded along the radial direction compared to that of ideal rolling up structure of graphene, with a negligible change along the tube axis.

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Energetics and electronic properties of twisted single-walled carbon nanotubes

Cited by 15 publications

References 32 publications

Experimental determination of excitonic band structures of single-walled carbon nanotubes using circular dichroism spectra

Experimental determination of excitonic band structures of single-walled carbon nanotubes using circular dichroism spectra

Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

Chirality fingerprinting and geometrical determination of single-walled carbon nanotubes: Analysis of fine structure of X-ray diffraction pattern

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