Vibrational signatures of fullerene oxides

Abstract

Raman and IR spectra of C₆₀, C₆₀O, C₁₂₀O and C₁₂₀O₂, measured at room temperature, are discussed using geometric structures, normal modes, Raman and IR intensities from density functional-based tight-binding (DF-TB) calculations. An assignment of the most important vibrational modes is given. In the studied compounds the splitting of the C₆₀ modes is explained by the removal of degeneracy and the vibrational coupling between the C₆₀ cages. Strong IR absorptions of both dimeric oxides between 950 and 1150 cm^-1 are assigned to the furan-like structures connecting the buckyballs. The inter-ball Raman lines below 200 cm^-1 are shown to be dependent on the bonding strength between the cages. Both the bridge-based IR absorptions and the inter-ball Raman modes are suitable for the identification of the nature and number of bridging structures in oligomeric fullerene oxides.

References

1. F. Diederich, R. Ettl, Y. Rubin, R. L. Whetten, R. Beck, M. Alvarez, S. Anz, D. Sensharma, F. Wudl, K. C. Khemani and A. Koch, Science, 1991, 252, 548.
2. K. M. Creegan, J. L. Robbins, W. K. Robbins, J. M. Millar, R. D. Sherwood, P. J. Tindall, A. B. Smith, J. P. McCauley Jr., D. R. Jones, R. T. Gallagher and D. M. Cox, J. Am. Chem. Soc., 1991, 114, 1103.
3. K. Raghavachari, Chem. Phys. Lett., 1992, 195, 221.
4. S. Lebedkin, S. Ballenweg, J. Gross, R. Taylor and W. Krätschmer, Tetrahedron Lett., 1995, 36, 4971.
5. A. B. Smith, H. Tokuyama, R. M. Strongin, G. T. Furst and W. J. Romanow, J. Am. Chem. Soc., 1995, 117, 9359.
6. A. Gromov, S. Lebedkin, S. Ballenweg, A. G. Avent, R. Taylor and W. Krätschmer, J. Chem. Soc., Chem. Commun., 1997, 209.
7. A. Gromov, S. Ballenweg, W. Krätschmer, S. Giesa and S. Lebedkin, in Proceedings of the 11th International Winter-school on Electronic Properties of Novel Materials, ed. H. Kuzmany, J. Fink, M. Mehring and S. Roth, World Scientific, Singapore, 1998, p. 96.
8. J. P. Deng, C. Y. Mou and C. C. Han, Chem. Phys. Lett., 1996, 256, 96.
9. S. Lebedkin, A. Gromov, S. Giesa, R. Gleiter, B. Renker, H. Rietschel and W. Krätschmer, Chem. Phys. Lett., 1998, 285, 210.
10. D. Porezag, G. Jungnickel, Th. Frauenheim, G. Seifert, A. Ayuela and M. R. Pederson, Appl. Phys. A, 1997, 64, 321.
11. P. W. Fowler, D. Mitchell, R. Taylor and G. Seifert, J. Chem. Soc., Perkin Trans. 2, 1997, 1901.
12. M. C. Martin, X. Du, J. Kwon and L. Mihaly, Phys. Rev. B, 1994, 50, 173.
13. Z.-H. Dong, P. Zhou, J. M. Holden, P. C. Eklund, M. S. Dresselhaus and G. Dresselhaus, Phys. Rev. B, 1993, 48, 2862.
14. P. C. Eklund, P. Zhou, K.-A. Wang, G. Dresselhaus and M. S. Dresselhaus, J. Phys. Chem. Solids, 1992, 53, 1391.
15. H. Kuzmany, M. Matus, B. Burger and J. Winter, Adv. Mater., 1994, 6, 731.
16. H. Kuzmany, R. Winkler and T. Pichler, J. Phys: Condens. Matter, 1995, 7, 6601.
17. A. M. Rao, P. Zhou, K. Wang, G. T. Hager, J. M. Holden, Y. Wang, W. Lee, X. Bi, P. C. Eklund, D. S. Cornett, M. A. Duncan and I. J. Amster, Science, 1993, 259, 955.
18. B. Burger, J. Winter and H. Kuzmany, Z. Phys. B, 1996, 101, 227.
19. K. Kamaras, Y. Iwasa and L. Forro, Phys. Rev. B, 1997, 55, 10999.
20. J. Winter, H. Kuzmany, A. Soldatov, P.-A. Perrson, P. Jacobsson- and B. Sundquist, Phys. Rev. B, 1996, 54, 17486.
21. A. M. Rao, P. C. Eklund, J.-L. Hodeau, L. Marques and M. Nunez-Regueiro, Phys. Rev. B, 1997, 55, 4766.
22. M. Krause, L. Dunsch, G. Seifert, A. Ayuela, A. Gromov, W. Krätschmer, R. Gutierrez, D. Porezag and Th. Frauenheim, in ref. 7, p. 101.
23. G.-W. Wang, K. Komatsu, Y. Murata and M. Shiro, Nature (London), 1997, 387, 583.
24. D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert and R. Kaschner, Phys. Rev. B, 1995, 51, 12947.
25. G. Seifert, D. Porezag and Th. Frauenheim, Int. J. Quantum. Chem., 1996, 58, 185.
26. D. W. Snoke and M. Cardona, Solid State Commun., 1993, 87, 12.
27. R. G. Snyder amd and G. Zerbi, Spectrochim. Acta A, 1967, 23, 391.
28. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules, D. van Nostrand, New York, 6th edn., 1954.
29. B. Schrader, Raman and IR Atlas of Organic Compounds, Verlag Chemie Weinheim, 2nd edn., 1989.