ABSTRACT

In the present article we perform SCC-DFTB calculations for six isomers of C32 fullerene and 18 isomers of C86 fullerene. We consider all possible isomers of C32 that contain five-and six-member rings. For C86, we study all IPR (isolated pentagon rule) isomers that contain five-and six-member rings. We report the following physical and spectroscopic properties of these two families offullerenes: vibrational frequencies, densities of electronic and vibrational states, optimized geometries, and intensities of IR and Raman spectra. The effect of change of topology of carbon atoms on the physical properties of the resultant fullerenes is demonstrated and discussed.