Electronic and Vibrational Spectra of C₆₀ and Its Ions

Abstract

The electronic and vibrational spectra of different symmetry C₆₀ and its ions were studied theoretically with the density functional theoretical approach. The main emphasis was given to the differences in the spectra of a neutral and ionized molecule as to shed some light on the substructures in narrow-diffuse band profiles. Special attention was paid to the symmetry changes of the fullerene during its ionization.

Keywords:

• fullerene
• ions
• electronic and vibrational spectra
• diffuse bands
• symmetry

Acknowledgments

The author is grateful to Prof. B. Foing and her colleague V. Patasiene for their assistance. The InSpire and NGI.LT projects are also acknowledged for the resources and technical support provided.