Far-infrared vibrational properties of tetragonal C60 polymer

Z. T. Zhu, J. L. Musfeldt, K. Kamarás, G. B. Adams, J. B. Page, V. A. Davydov, L. S. Kashevarova, A. V. Rakhmanina

Research output: Contribution to journalArticle

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Abstract

We report high-resolution far-infrared transmittance measurements and quantum-molecular-dynamics calculations of the two-dimensional tetragonal (7) high-temperature/high-pressure C60 polymer, as a complement to our Previous work on the C60 dimer, and the one-dimensional orthorhombic (O) and two-dimensional rhombohedral (R) C60 polymers [V. C. Long et al., Phys. Rev. B 61, 13 191 (2000)]. The spectral features are assigned as intramolecular modes according to our quantum-molecular-dynamics calculations. In addition, we determine the Ih C60 parent symmetry of each polymer vibrational mode by expanding the calculated polymer eigenvectors in terms of our calculated eigenvectors for Ih C60. We find that many of the T-polymer vibrational modes are derived from more than one Ih C60 parent symmetry, confirming that a weak perturbation model is inadequate for these covalently bonded C60 balls. In particular, strongly infrared-active T-polymer modes with frequencies of 606 and 610 cm-1 are found to be derived from a linear combination of three or more Ih C60 parent modes. As in the O and R polymers, modes of the T polymer with substantial T1u(2) character, which are polarized in the stretched directions, are found to have large downshifts. Finally, in our comparison of theory with experiment, we find indications that the in-plane lattice of the T polymer may not actually be square.

Original languageEnglish
Article number085413
Pages (from-to)854131-854139
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number8
Publication statusPublished - Feb 15 2002

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Polymers
Infrared radiation
polymers
Eigenvalues and eigenfunctions
Molecular dynamics
vibration mode
eigenvectors
molecular dynamics
symmetry
Dimers
complement
balls
transmittance
indication
dimers
perturbation
high resolution
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Zhu, Z. T., Musfeldt, J. L., Kamarás, K., Adams, G. B., Page, J. B., Davydov, V. A., ... Rakhmanina, A. V. (2002). Far-infrared vibrational properties of tetragonal C60 polymer. Physical Review B - Condensed Matter and Materials Physics, 65(8), 854131-854139. [085413].

Far-infrared vibrational properties of tetragonal C60 polymer. / Zhu, Z. T.; Musfeldt, J. L.; Kamarás, K.; Adams, G. B.; Page, J. B.; Davydov, V. A.; Kashevarova, L. S.; Rakhmanina, A. V.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 8, 085413, 15.02.2002, p. 854131-854139.

Research output: Contribution to journalArticle

Zhu, ZT, Musfeldt, JL, Kamarás, K, Adams, GB, Page, JB, Davydov, VA, Kashevarova, LS & Rakhmanina, AV 2002, 'Far-infrared vibrational properties of tetragonal C60 polymer', Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 8, 085413, pp. 854131-854139.
Zhu ZT, Musfeldt JL, Kamarás K, Adams GB, Page JB, Davydov VA et al. Far-infrared vibrational properties of tetragonal C60 polymer. Physical Review B - Condensed Matter and Materials Physics. 2002 Feb 15;65(8):854131-854139. 085413.
Zhu, Z. T. ; Musfeldt, J. L. ; Kamarás, K. ; Adams, G. B. ; Page, J. B. ; Davydov, V. A. ; Kashevarova, L. S. ; Rakhmanina, A. V. / Far-infrared vibrational properties of tetragonal C60 polymer. In: Physical Review B - Condensed Matter and Materials Physics. 2002 ; Vol. 65, No. 8. pp. 854131-854139.
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