Calculation of Raman-active modes in linear and zigzag phases of fullerene peapods

Chadli, H.; Rahmani, Abdelali; Sbai, K.; Hermet, Patrick; Rols, S.; Sauvajol, Jean‐Louis

doi:10.1103/physrevb.74.205412

Cited by 24 publications

(35 citation statements)

References 38 publications

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“…We observe that peapods in the tilted orientations and with angles greater than 40°[C 70 @ (12,9), C 70 @(13,8), C 70 @(17,3) ] have Raman spectra similar to those observed for standing orientations in the whole frequency range. The same observation can be performed between those with angles lower than 40°[ C 70 @(10,0) and C 70 @ (17,2)] and peapods in the lying orientations. Furthermore, an exchange in intensities is predicted for chiral peapods between the higher and lower components of the doublet located in the TLM range as the inclination θ varies.…”

Section: Resultssupporting

confidence: 68%

Theoretical Study of the Raman Spectra of C₇₀ Fullerene Carbon Peapods

et al. 2015

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International audienceThis work focuses on the hybrid system between C70 and a carbon nanotube (C70 peapod) where the encapsulated C70 peas and the nanotube pod are bonded through van der Waals interactions. The nonresonant Raman spectra of these nanomaterials were calculated in the framework of the bond-polarizability model combined with the spectral moment method. The optimal configurations of C70 molecules are derived using a convenient Lennard-Jones potential. We find that increasing the nanotube diameter leads to three successive configurations: lying, tilted, or standing alignments of C70 molecules along the nanotube axis. The changes of the Raman spectra as a function of the configuration of the C70 molecules inside the nanotubes are identified. The nanotube chirality and diameter effects on the Raman-active modes in peapods with different C70 filling factors are studied. This workprovides benchmark theoretical results to understand the experimental Raman spectra of C70 fullerene peapods

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Section: Resultssupporting

confidence: 68%

Theoretical Study of the Raman Spectra of C₇₀ Fullerene Carbon Peapods

et al. 2015

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“…, is used to describe the Van Der Waals intertube interactions between the tubes in bundle, with parameters ε =2.964 meV and σ =0.3407 nm [19,30]. These values have recently been found to describe correctly the Van Der Waals contribution to the C60 bulk cohesive energy [27,28].…”

Section: Model and Methodsmentioning

confidence: 99%

Raman-active modes in homogeneous and inhomogeneous bundles of single-walled carbon nanotubes

Sbai¹,

Rahmani²,

Chadli³

et al. 2008

J. Phys.: Condens. Matter

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In the present work, the non-resonant Raman-active modes are calculated for several diameters, chiralities and sizes for homogeneous and inhomogeneous bundles of single-walled carbon nanotubes (BWCNTs), using the spectral moment's method (SMM). Additional intense Raman-active modes are present in the breathing-like modes (BLM) spectra of these systems in comparison with a single fully symmetric A(1g) mode characteristic of isolated nanotubes (SWCNTs). The dependence of the wavenumber of these modes in terms of diameters, lengths and number of tubes was investigated. We found that, for a finite (in)homogeneous bundle, additional breathing-like modes appear as a specific signature.

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“…Hodak and Girifalco showed that the guest molecules structure within the nanotube is diameter dependent [13,14]. Using a convenient Lennard-Jones expression of the van der Waals intermolecular potential to derive the optimum configurations of C 60 molecules inside single wall carbon nanotubes, Chadli et al have found that the C 60 molecules adopt a linear configuration with SWCNT diameters below 1.45 nm and a zigzag configuration for SWCNT diameters between 1.45 and 2.20 nm [15][16][17] (see Table 1). The optimum C 60 packing can be characterized by the angle formed by three consecutive C 60 (see Figure 2a).…”

Section: Peapodsmentioning

confidence: 99%

Structural and Vibrational Properties of C60 and C70 Fullerenes Encapsulating Carbon Nanotubes

Chadli¹,

Fergani²,

Rahmani³

2018

Fullerenes and Relative Materials - Properties and Applications

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Carbon nanotubes (CNTs) can encapsulate small and large molecules, including C 60 and C 70 fullerenes (so-called carbon peapods). The challenge for nanotechnology is to achieve perfect control of nanoscale-related properties, which requires correlating the parameters of synthesis process with the resulting nanostructure. For that purpose, note every conventional characterization technique is suitable, but Raman spectroscopy has already proven to be. First, the different possible configurations of C 60 and C 70 molecules inside CNTs are reviewed. Therefore, the following changes of properties of the empty nanotubes, such as phonon modes, induced by the C 60 and C 70 filling inside nanotube are presented. We also briefly review the concept of Raman spectroscopy technique that provides information on phonon modes in carbon nanopeapods. The dependencies of the Raman spectrum as a function of nanotube diameter and chirality, fullerene molecules configuration and the filling level are identified and discussed. The experimental Raman spectra of fullerenes and fullerenes peapods are discussed in the light of theoretical calculation results. Finally, the variation of the average intensity ratio between C 60 and C 70 Raman-active modes and the nanotube ones, as a function of the concentration molecules, are analyzed, and a general good agreement is found between calculations and measurements.

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Calculation of Raman-active modes in linear and zigzag phases of fullerene peapods

Cited by 24 publications

References 38 publications

Theoretical Study of the Raman Spectra of C₇₀ Fullerene Carbon Peapods

Theoretical Study of the Raman Spectra of C₇₀ Fullerene Carbon Peapods

Raman-active modes in homogeneous and inhomogeneous bundles of single-walled carbon nanotubes

Structural and Vibrational Properties of C60 and C70 Fullerenes Encapsulating Carbon Nanotubes

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Calculation of Raman-active modes in linear and zigzag phases of fullerene peapods

Cited by 24 publications

References 38 publications

Theoretical Study of the Raman Spectra of C70 Fullerene Carbon Peapods

Theoretical Study of the Raman Spectra of C70 Fullerene Carbon Peapods

Raman-active modes in homogeneous and inhomogeneous bundles of single-walled carbon nanotubes

Structural and Vibrational Properties of C60 and C70 Fullerenes Encapsulating Carbon Nanotubes

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Theoretical Study of the Raman Spectra of C₇₀ Fullerene Carbon Peapods

Theoretical Study of the Raman Spectra of C₇₀ Fullerene Carbon Peapods