The Vibrational Spectrum of Fullerene C<sub>60</sub>

Schettino, Vincenzo; Pagliai, Marco; Ciabini, Lucia; Cardini, Gianni

doi:10.1021/jp012874t

Cited by 138 publications

(115 citation statements)

References 33 publications

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“…The calculated modes for C 60 are identical to those obtained by others 27 and are in good agreement with experimental values. 26 Upon ionization, the symmetry of the molecule is reduced and many more modes become IR active.…”

Section: Theoretical Modeling a Fullerene Structures And Linear supporting

confidence: 89%

“…Given are the positions of superhot C 60 IR-REMPI lines at 1230 and 1830 K ͑this experiment͒ and the positions of the low temperature C 60 IR-REMPI lines. 13 For comparison, the positions of the IR-emission lines of hot gas phase C 60 , 25 the IR absorption lines of solid C 60 at room temperature 26 as well as the line positions obtained from theory 27 are also given.…”

Section: Resultsmentioning

confidence: 99%

“…The 0 K frequency positions of the three modes considered were taken from ab initio theory 27 and held fixed. The parameters a and b were first estimated from temperature dependent emission studies of gas-phase C 60 ͑Ref.…”

Section: B Excitation Mechanismmentioning

confidence: 99%

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Infrared multiphoton ionization of superhot C60: Experiment and model calculations

Bekkerman

Kolodney

Helden

et al. 2006

The Journal of Chemical Physics

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We address, both experimentally and theoretically, the issue of infrared ͑IR͒ resonance enhanced multiphoton ionization ͑IR-REMPI͒ and thermally induced redshifts of IR absorption lines in a very large and highly vibrationally excited molecular system. Isolated superhot C 60 molecules with well defined and variable average vibrational energy in the range of 9 -19 eV, effusing out of a constant flux thermal source, are excited and ionized after the absorption of multiple ͑500-800͒ infrared photons in the 450-1800 cm −1 spectral energy range. Recording the mass-selected ion signal as a function of IR wavelength gives well resolved IR-REMPI spectra, with zero off-resonance background signal. An enhancement of the ion signal of about a factor of 10 is observed when the temperature is increased from 1200 to 1800 K under otherwise identical conditions. A pronounced temperature dependent redshift of some of the IR absorption lines is observed. The observations are found to be in good agreement with a model which is based on the sequential absorption of single photons, always followed by instantaneous vibrational energy redistribution. The mass spectra ͑C 60 + fragmentation pattern͒ are found to be strongly excitation wavelength dependent. Extensive fragmentation down to C 32 + is observed following the absorption of 1350-1400 cm −1 as well as 1500-1530 cm −1 photons while negligible fragmentation is observed when exciting around 520 cm −1 .

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Section: Theoretical Modeling a Fullerene Structures And Linear supporting

confidence: 89%

Section: Resultsmentioning

confidence: 99%

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Infrared multiphoton ionization of superhot C60: Experiment and model calculations

Bekkerman

Kolodney

Helden

et al. 2006

The Journal of Chemical Physics

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“…Accoding to the grouptheory analysis [46], 174 intramolecular vibrations may be grouped into 46 fundamental modes having characteristic symmetries: A g (two modes), A u (one mode), T 1g (three modes), T 1u (four modes), T 2u (five modes), G g (six modes), H g (eight modes), H u (seven modes). The contribution of the intramolecular vibrations C in (T) was calculated using the Einstein model and the data on the vibration frequencies of the carbon atoms in a C 60 molecule [42]. C in (T) is illustrated in Fig.…”

Section: Resultsmentioning

confidence: 99%

The low-temperature heat capacity of fullerite C60

Bagatskii

Sumarokov

Barabashko

et al. 2015

Low Temperature Physics

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PostprintThis is the accepted version of a paper published in Low temperature physics (Woodbury, N.Y., Print). This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination.Citation for the original published paper (version of record):Bagatskii, M., Sumarokov, V., Barabashko, M., Dolbin, A V., Sundqvist, B. (2015) The low-temperature heat capacity of fullerite C 60 . Abstract:The heat capacity at constant pressure of fullerite C 60 has been investigated using an adiabatic calorimeter in a temperature range from 1.2 to 120 K. Our results and literature data have been analyzed in a temperature interval from 0.2 to 300 K. The contributions of the intramolecular and lattice vibrations into the heat capacity of C 60 have been separated. The contribution of the intramolecular vibration becomes significant above 50 K. Below 2.3 K the experimental temperature dependence of the heat capacity of C 60 is described by linear and cubic terms. The limiting Debye temperature at T → 0 K has been estimated (Θ 0 = 84.4 K). In the interval from 1.2 to 30 K the experimental curve of the heat capacity of C 60 describes the contributions of rotational tunnel levels, translational vibrations (in the Debye model with Θ 0 = 84.4 K), and librations (in the Einstein model with Θ E,lib = 32.5 K). It is shown that the experimental temperature dependences of heat capacity and thermal expansion are proportional in the region from 5 to 60 K. The contribution of the cooperative processes of orientational disordering becomes appreciable above 180 K. In the high-temperature phase the lattice heat capacity at constant volume is close to 4.5 R, which corresponds to the hightemperature limit of translational vibrations (3 R) and the near-free rotational motion of C 60 molecules (1.5 R).

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“…Several groups have applied standard DFT based approaches to compute harmonic frequencies of C 60 and C 70 . [41][42][43] The aim of this work is predominantly to assign all of the vibrational modes, although quite recently these assignments have been updated based upon inelastic neutron scattering data and periodic DFT calculations. 46 In this work the authors note that while calculations normally pertain to an isolated molecule, almost all of the available data are for the solid and therefore a periodic description is necessary.…”

Section: Introductionmentioning

confidence: 99%

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

Besley

2015

Phys. Chem. Chem. Phys.

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Vibrational frequencies for carbon clusters, fullerenes and nanotubes evaluated using empirical carbon-carbon potentials are presented. For linear and cyclic clusters, frequencies evaluated with the reactive empirical bond order (REBO) potential provide the closest agreement with experiment. The mean absolute deviation (MAD) between experiment and the calculated harmonic frequencies is 79 cm 1 for the bending modes and 76 cm 1 for the stretching modes. The effects of anharmonicity are included via second order vibrational perturbation theory and tend to increase the frequency of the bending modes while the stretching modes have negative shifts in the region of 20 -60 cm 1 , with larger shifts for the higher frequency modes. This results in MADs for the bending and stretching modes of 84 cm 1 and 58 cm 1 , respectively. For the fullerene molecule C 60 , the high frequency modes are predicted to have harmonic frequencies that are significantly higher than experiment, and this is not corrected by accounting for anharmonicity. This overestimation of experimental observed frequencies is also evident in the calculated frequencies of the G band in nanotubes. This suggests that the REBO potential is not optimal for these larger systems and it is shown that adjustment of the parameters within the potential leads to closer agreement with experiment, particularly if higher and lower frequency modes are considered separately.

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The Vibrational Spectrum of Fullerene C₆₀

Cited by 138 publications

References 33 publications

Infrared multiphoton ionization of superhot C60: Experiment and model calculations

Infrared multiphoton ionization of superhot C60: Experiment and model calculations

The low-temperature heat capacity of fullerite C60

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

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The Vibrational Spectrum of Fullerene C60

Cited by 138 publications

References 33 publications

Infrared multiphoton ionization of superhot C60: Experiment and model calculations

Infrared multiphoton ionization of superhot C60: Experiment and model calculations

The low-temperature heat capacity of fullerite C60

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

Contact Info

Product

Resources

About

The Vibrational Spectrum of Fullerene C₆₀