Far-infrared vibrational properties of tetragonal (formula presented) 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

Abstract

We report high-resolution far-infrared transmittance measurements and quantum-molecular-dynamics calculations of the two-dimensional tetragonal (T) high-temperature/high-pressure (formula presented) polymer, as a complement to our previous work on the (formula presented) dimer, and the one-dimensional orthorhombic (O) and two-dimensional rhombohedral (formula presented) 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 (formula presented) parent symmetry of each polymer vibrational mode by expanding the calculated polymer eigenvectors in terms of our calculated eigenvectors for (formula presented) We find that many of the T-polymer vibrational modes are derived from more than one (formula presented) parent symmetry, confirming that a weak perturbation model is inadequate for these covalently bonded (formula presented) balls. In particular, strongly infrared-active T-polymer modes with frequencies of 606 and (formula presented) parent modes. As in the O and R polymers, modes of the T polymer with substantial (formula presented) 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
Pages (from-to)1-9
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number8
DOIs
Publication statusPublished - Jan 1 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

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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Far-infrared vibrational properties of tetragonal (formula presented) 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, 01.01.2002, p. 1-9.

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 (formula presented) polymer', Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 8, pp. 1-9. https://doi.org/10.1103/PhysRevB.65.085413
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 (formula presented) polymer. In: Physical Review B - Condensed Matter and Materials Physics. 2002 ; Vol. 65, No. 8. pp. 1-9.
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