Modelling and Vibrational Structure of C₆₀ and C₈₀

Medhat Ibrahim
Spectroscopy Department, National Research Center, Dokki, Cairo, Egypt
E-mail: ibrahim@physik.rwth-aachen.de

Abstract
Fullerene derivatives have been shown to contribute in many applications. As a result, both structural and vibrational properties of C₆₀ and C₈₀ fullerenes and their epoxides are studied by quantum mechanical semiempirical PM3 method. Results indicate a similarity between the structures of fullerenes as compared with their epoxides in one hand and the studied dimer on the other hand. The final heat of formation is higher in case of C₈₀ and its epoxide as compared with that of C₆₀. Results showed that, the calculated C₆₀ spectra are higher than experimental spectra in terms of both anharmonicity effects and electron correlation.

Key words: PM3, C₆₀, C₈₀, fullerene epoxide, vibrational spectra