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

Abstract:
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 (I_h) 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 t_1u ÄH_g 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.