Non-adiabatic phonon dispersion of metallic single-walled carbon nanotubes

Popov, V. N.; Lambin, Philippe

doi:10.1007/s12274-010-0052-2

Cited by 7 publications

(2 citation statements)

References 22 publications

(55 reference statements)

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“…We constrain ourselves to semiconducting inner layers and leave out the case of metallic layers, where additional, computationally expensive corrections to the G mode, due to the strong electron-phonon interactions, are mandatory. 28,29 The paper is organized as follows. The theoretical background is presented in Sec.…”

Section: Introductionmentioning

confidence: 99%

Computational study of the shift of the G band of double-walled carbon nanotubes due to interlayer interactions

et al. 2018

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The interactions between the layers of double-walled carbon nanotubes induce measurable shift of the G bands relative to the isolated layers. While experimental data on this shift in free-standing double-walled carbon nanotubes has been reported in the past several years, comprehensive theoretical description of the observed shift is still lacking. The prediction of this shift is important for supporting the assignment of the measured double-walled nanotubes to particular nanotube types. Here, we report a computational study of the G-band shift as a function of the semiconducting inner layer radius and interlayer separation. We find that with increasing interlayer separation, the G band shift decreases, passes through zero and becomes negative, and further increases in absolute value for the wide range of considered inner layer radii. The theoretical predictions are shown to agree with the available experimental data within the experimental uncertainty.

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Section: Introductionmentioning

confidence: 99%

Computational study of the shift of the G band of double-walled carbon nanotubes due to interlayer interactions

et al. 2018

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“…This model has been used for more than a decade for the successful prediction of the electronic band structure and phonon dispersion, and the first-order Raman bands of several hundred nanotube types. [15][16][17][18][19] The model describes the curvature effects on the physical properties of carbon nanotubes, which are essential for nanotube diameters below about 1 nm. As a case study, we consider the narrow nanotube (6,5) and perform a complete calculation of the two-phonon bands at a number of laser excitations and discuss the contributions to the 2D band, as well as the appearance of two-phonon bands, which are symmetry-forbidden for the parent structure graphene.…”

Section: Introductionmentioning

confidence: 99%

Two-phonon Raman bands of single-walled carbon nanotubes: A case study

Popov

2018

Phys. Rev. B

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It has been long accepted that the second-order Raman bands in carbon nanotubes are enhanced through the double-resonance mechanism. Although separate aspects of this mechanism have been studied for a few second-order Raman bands, including the most intense defect-induced D band and the two-phonon 2D band, a complete computational approach to the second-order bands is still lacking. Here, we propose such an approach, entirely based on a symmetry-adapted non-orthogonal tight-binding model with ab-initio-derived parameters. As a case study, we consider nanotube (6, 5), for which we calculate the two-phonon spectrum. We investigate in detail the 2D band and identify three contributions to it: a non-dispersive one and two dispersive ones, which are found to depend on the electron and phonon dispersion of the nanotube, and on the laser excitation. We also predict two-phonon bands, which are not allowed in the parent structure graphene. The obtained two-phonon bands are in very good agreement with the available experimental data. The symmetry-adapted formalism makes feasible the calculation of the two-phonon Raman bands of any observable nanotube.

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