Rotational dynamics in C70: Temperature- and pressure-dependent infrared studies

K. Thirunavukkuarasu, V. C. Long, J. L. Musfeldt, F. Borondics, G. Klupp, K. Kamarás, C. A. Kuntscher

Research output: Contribution to journalArticle

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Abstract

We revisit the infrared (IR) spectra of C70 on pure samples as a function of temperature (20-370 K) and pressure (0-10 GPa). Although the rotation of the molecule is not completely free at ambient conditions, the measured spectra are in perfect agreement with previous density functional theory (DFT) calculations on isolated molecules, including the intensities, for 22 out of the possible 31 IR-active modes. We assign the anomalies in the infrared spectra both on decreasing temperature (∼280 K) and increasing pressure (∼0.8 GPa) to the freezing out of uniaxial rotation; the boundary between uniaxial and quasi-free rotation has a much weaker effect. At ∼7.5 GPa an irreversible change of the spectrum occurs, which we attribute to room-temperature dimerization. The pressure at which this dimerization occurs adds a new point to the phase diagram presented by Sundqvist.

Original languageEnglish
Pages (from-to)3646-3653
Number of pages8
JournalJournal of Physical Chemistry C
Volume115
Issue number9
DOIs
Publication statusPublished - Mar 10 2011

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Dimerization
dimerization
Infrared radiation
infrared spectra
Molecules
Freezing
Temperature
freezing
Phase diagrams
Density functional theory
temperature
molecules
phase diagrams
anomalies
density functional theory
room temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Thirunavukkuarasu, K., Long, V. C., Musfeldt, J. L., Borondics, F., Klupp, G., Kamarás, K., & Kuntscher, C. A. (2011). Rotational dynamics in C70: Temperature- and pressure-dependent infrared studies. Journal of Physical Chemistry C, 115(9), 3646-3653. https://doi.org/10.1021/jp200036t

Rotational dynamics in C70 : Temperature- and pressure-dependent infrared studies. / Thirunavukkuarasu, K.; Long, V. C.; Musfeldt, J. L.; Borondics, F.; Klupp, G.; Kamarás, K.; Kuntscher, C. A.

In: Journal of Physical Chemistry C, Vol. 115, No. 9, 10.03.2011, p. 3646-3653.

Research output: Contribution to journalArticle

Thirunavukkuarasu, K, Long, VC, Musfeldt, JL, Borondics, F, Klupp, G, Kamarás, K & Kuntscher, CA 2011, 'Rotational dynamics in C70: Temperature- and pressure-dependent infrared studies', Journal of Physical Chemistry C, vol. 115, no. 9, pp. 3646-3653. https://doi.org/10.1021/jp200036t
Thirunavukkuarasu K, Long VC, Musfeldt JL, Borondics F, Klupp G, Kamarás K et al. Rotational dynamics in C70: Temperature- and pressure-dependent infrared studies. Journal of Physical Chemistry C. 2011 Mar 10;115(9):3646-3653. https://doi.org/10.1021/jp200036t
Thirunavukkuarasu, K. ; Long, V. C. ; Musfeldt, J. L. ; Borondics, F. ; Klupp, G. ; Kamarás, K. ; Kuntscher, C. A. / Rotational dynamics in C70 : Temperature- and pressure-dependent infrared studies. In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 9. pp. 3646-3653.
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