Empirical bond polarizability model for fullerenes

Guha, S.; Menéndez, José; Page, J. B.; Adams, G. B.

doi:10.1103/physrevb.53.13106

Cited by 130 publications

(128 citation statements)

References 37 publications

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“…Theoretically, polarizability of C 70 has been subject of several investigations [4,5,6,9,15,16]. Only two of these studies are, however, at the ab initio level of theory.…”

Section: Introductionmentioning

confidence: 99%

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The static dipole polarizability of C₇₀fullerene

Zope¹

2007

J. Phys. B: At. Mol. Opt. Phys.

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Abstract. The electronic and vibrational contributions to the static dipole polarizability of C 70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA).The calculated polarizability (α) of C 70 is 103Å 3 , in excellent agreement with the experimental value of 102Å 3 and is completely determined by the electronic part, vibrational contribution being negligible. The ratio α(C 70 )/α(C 60 ) is 1.26.The comparison of polarizability calculated with only local terms (LDA) in the PBE functional to that obtained with PBE-GGA shows that LDA is sufficient to determine the static dipole polarizability of C 70 .

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“…Theoretically, polarizability of C 70 has been subject of several investigations [4,5,6,9,15,16]. Only two of these studies are, however, at the ab initio level of theory.…”

Section: Introductionmentioning

confidence: 99%

“…Several studies have addressed electric response properties of C 70 and its more famous cousin C 60 [1, 2, 3,4,5,6,7,8,9,10,11,12,13,14,15,16,17]. Static dipole polarizability α 0 of C 70 , which is the subject of present work, was recently measured in gas phase by Compagnon and coworkers [3].…”

Section: Introductionmentioning

confidence: 99%

The static dipole polarizability of C₇₀fullerene

Zope¹

2007

J. Phys. B: At. Mol. Opt. Phys.

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“…We do not take into account any possible resonance effect. The polarisability tensor of each individual wall is obtained using the nonresonant bond polarization theory 13 . It turns out that the derivative polarisability tensor d(α)/d(d i ) of an isolated wall with diameter d i scales with d i −1/2 , then giving rise to a ω 0i RBM of intensity proportional to 1/d i .…”

Section: Figmentioning

confidence: 99%

Low-frequency Raman studies of multiwalled carbon nanotubes: Experiments and theory

et al. 2002

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In this paper, we investigate the low frequency Raman spectra of multi-wall carbon nanotubes (MWNT) prepared by the electric arc method. Low frequency Raman modes are unambiguously identified on purified samples thanks to the small internal diameter of the MWNT. We propose a model to describe these modes. They originate from the radial breathing vibrations of the individual walls coupled through the Van der Waals interaction between adjacent concentric walls. The intensity of the modes is described in the framework of bond polarization theory. Using this model and the structural characteristics of the nanotubes obtained from transmission electron microscopy allows to simulate the experimental low frequency Raman spectra with an excellent agreement. It suggests that Raman spectroscopy can be as useful regarding the characterization of MWNT as it is in the case of single-wall nanotubes.

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“…The resulting Raman peak intensities were not compared with experiment in [47], but they agree quite well with measured first-order off-resonance relative intensities -the theoretical/experimental comparison is shown in Fig. 3 of [126].…”

Section: Relative Intensities For Off-resonance Scatteringmentioning

confidence: 99%

“…The above bond polarizability approach was discussed in [126], where we explored the extent to which polarizability parameters for small hydrocarbon molecules, namely ethane for the C-C single bonds and ethylene for the double bonds, can be transferred to C 60 and C 70 . As noted in Sect.…”

Section: Relative Intensities For Off-resonance Scatteringmentioning

confidence: 99%

Vibrational spectroscopy of C60

Menéndez¹,

Page²

Topics in Applied Physics

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The fullerene era was started in 1985 with the discovery of the stable C 60 cluster and its interpretation as a cage structure with the familiar shape of a soccer ball [1]. An explosive growth in fullerene research was triggered in 1990 by the development of a method to produce fullerenes in bulk quantities [2]. Subsequently, the structural, electronic, and vibrational properties of many fullerenes have been studied in detail. The importance and potential of this new class of materials is exemplified by the discovery of intermediatetemperature superconductivity in doped C 60 [3]. Carbon nanotubes, a novel form of carbon which combines the properties of graphite and fullerenes, were discovered in 1991 [4]. Because of their intriguing properties and potential for applications, nanotubes are currently the subject of very intense research. Polymerization of C 60 molecules, particularly by photoexcitation [5] but by several other techniques as well, also results in a variety of interesting new structures, which contain both 4-coordinated and 3-coordinated carbon atoms [6]. The burgeoning field of fullerene research has been reviewed by several authors [7][8][9][10][11][12], most notably by Dresselhaus et al. [11] in an extensive monograph that appeared in 1996.In spite of the rapidly increasing interest in new forms of fullerenes, icosahedral C 60 , the "most beautiful molecule" [13], remains the focus of vigorous research as the prototype fullerene system. The present chapter concerns the vibrational structure of C 60 and the efforts to unravel its details using spectroscopic techniques. This remains a work in progress, but we hope to show that a look at the existing body of experimental and theoretical research from the broader perspective of an extended article provides a deeper understanding of the vibrational properties of C 60 .

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Empirical bond polarizability model for fullerenes

Cited by 130 publications

References 37 publications

The static dipole polarizability of C₇₀fullerene

The static dipole polarizability of C₇₀fullerene

Low-frequency Raman studies of multiwalled carbon nanotubes: Experiments and theory

Vibrational spectroscopy of C60

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Empirical bond polarizability model for fullerenes

Cited by 130 publications

References 37 publications

The static dipole polarizability of C70fullerene

The static dipole polarizability of C70fullerene

Low-frequency Raman studies of multiwalled carbon nanotubes: Experiments and theory

Vibrational spectroscopy of C60

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The static dipole polarizability of C₇₀fullerene

The static dipole polarizability of C₇₀fullerene