We discuss the lattice relaxation upon doping of fullerens C60 and C70, using a Longuet-Higgins-Salem model and we calculate the A8-type vibrational modes. We then exploit the VEH (valence effective Hamiltonian) method to study the electronic structures of the fullerenes. The valence electronic DOS (densities of states) are calculated to be in excellent agreement with synchrotron photoemission experiments. We apply the VEH/SOS (Sum-Over-States) approach to study the nonlinear optical response of C60 and C70.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Polymers and Plastics