Dynamical properties and related optical spectra of fullerenes: The bond-charge-model description

Sanguinetti, S.; Benedek, G.; Righetti, M.; Onida, Giovanni

doi:10.1103/physrevb.50.6743

Cited by 26 publications

(19 citation statements)

References 35 publications

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“…Indeed, the overall predicted spectrum is roughly similar to the C 70 spectrum predicted by Sanguinetti al. 's much more complicated bond charge model [63]. It is interesting to note that our fully first-principles calculation of the IR strengths for C 70 are in good qualitative agreement with experiment, being dominated by a very strong predicted peak at 1532 cm −1 [123].…”

Section: Infrared Absorption Intensities Of C 60supporting

confidence: 49%

“…Unfortunately, while the calculated strength ratios for peaks three and four are in qualitative agreement with experiment, the negligible predicted intensity for T 1u (2) is strongly at variance with the fact that this is the second most intense measured peak. Moreover, the result of transferring this model to C 70 in [63] is a predicted IR spectrum which is dominated by a very strong peak near 550 cm −1 , whereas the experimental spectrum is dominated by a very intense peak at 1430 cm −1 . We do not know how well the situation might be improved by simply using the model to fit the C 60 IR strengths, at the expense of the mode frequencies.…”

Section: Infrared Absorption Intensities Of C 60mentioning

confidence: 99%

“…An ambitious model of this sort is that of Sanguinetti et al [63], which combines the bond charge model of Weber [61] with a bond polarizability approach [120,121]. The result is a 6-parameter model which allows one to compute the equilibrium geometry, normal modes, IR strengths, and Raman strengths.…”

Section: Infrared Absorption Intensities Of C 60mentioning

confidence: 99%

“…Accordingly, phenomenological models are useful. In the previous section we discussed the model of Sanguinetti et al [63], for computing the normal modes, and IR and Raman spectra of C 60 and C 70 . In 1993, Snoke and Cardona [91] combined a simple bond-polarizability model with separate calculations of the vibrations to compute the relative intensities of the first-order Raman lines of C 60 .…”

Section: Relative Intensities For Off-resonance Scatteringmentioning

confidence: 99%

“…Feldman et al [60] used a seven-parameter model fit to the frequencies of the 14 first-order infrared and Raman active modes of C 60 . The adiabatic bond charge model, which is successful in reproducing the vibrational properties of tetrahedral semiconductors [61], has also been applied to fullerenes [62,63]. The average discrepancy with experiment obtained from these calculations is about 5%.…”

Section: Modementioning

confidence: 99%

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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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Section: Infrared Absorption Intensities Of C 60supporting

confidence: 49%

Section: Infrared Absorption Intensities Of C 60mentioning

confidence: 99%

Section: Infrared Absorption Intensities Of C 60mentioning

confidence: 99%

Section: Relative Intensities For Off-resonance Scatteringmentioning

confidence: 99%

Section: Modementioning

confidence: 99%

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Vibrational spectroscopy of C60

Menéndez¹,

Page²

Topics in Applied Physics

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Isotope effects on the Raman spectrum of buckminsterfullerene, C₆₀

Ren¹,

Page²,

Menéndez³

2003

J Raman Spectroscopy

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The Raman spectrum of C 60 was calculated for molecular samples containing carbon isotopes with natural abundance. The results confirm experimental results indicating that isotopic perturbations are not an important source of silent-mode Raman activity. Detailed predictions for the Raman spectrum of C 60 in gas phases or isolating matrices are presented. The accuracy of the theoretical calculations was maximized by using experimental vibrational wavenumbers and bond polarizability parameters fitted to experimental data.

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