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Far-infrared vibrational properties of tetragonal C60 polymer

Abstract

We report high-resolution far-infrared transmittance measurements and quantum-molecular-dynamics calculations of the two-dimensional tetragonal (7) high-temperature/high-pressure C-60 polymer, as a complement to our previous work on the C-60 dimer, and the one-dimensional orthorhombic (O) and two-dimensional rhombohedral (R) C-60 Polymers [V. C. Long et at., 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 I-h C-60 parent symmetry of each polymer vibrational mode by expanding the calculated polymer eigenvectors in terms of our calculated eigenvectors for I-h C-60. We find that many of the T-polymer vibrational modes are derived from more than one I-h C-60 parent symmetry, confirming that a weak perturbation model is inadequate for these covalently bonded C-60 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 I-h C-60 parent modes. As in the O and R polymers, modes of the T polymer with substantial T-1u(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

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