Symmetry in Nonlinear Mathematical Physics - 2009

Oleksiy Kapitanchuk (Bogolyubov Institute for Theoretical Physics of NASU, Kyiv, Ukraine)

Application of icosahedral symmetry to the study of electronic and optical properties of C60 fullerene

Fullerene C60 is considered as an ideal building block for novel nano-scale electronic and optical devices due to its nearly spherical symmetry, high affinity and large optical nonlinearities. The high icosahedral (Ih) symmetry of fullerenes leads to the correspondingly high degeneracy of their vibrational modes and electronic states, producing a rich field for vibronic interactions appearing in spontaneous molecular distortion (Jahn-Teller effect), and defining the symmetry-allowed dipole-active transitions resulting in absorption spectrum of C60.

We report on the symmetry aspects of our quantum-mechanical study of static t1u Hg Jahn-Teller problem in C60 anions and low energy monoexcitation spectra of C60 fullerene. The symmetry adapted configuration interaction method is used to define the multi-electronic wave functions and to reduce the complicated calculations of the matrix elements. The role of electron correlation effects in the modeling of fullerene properties and appropriate shape of electron-electron interaction potential are discussed.