Optical absorption spectra and geometric effects in higher fullerenes

Abstract

The optical excitations in $\rug$ and higher fullerenes, including isomers of C${}_{76}$, C${}_{78}$, and C${}_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock and configuration-interaction methods. We find that the optical excitations in the energy region smaller than about 4 eV have most of their amplitudes at the pentagons. The oscillator strengths of projected absorption almost accord with those of the total absorption. When the projection is performed on each pentagon and pentagon dimers, the resultant spectrum in the low energy region is quite different from that of the total absorption. The spectral shapes of the total absorption are turned out to be determined mainly by the geometrical distributions of the pentagons in the fullerene structures.

References in corpus (4)

• Optical absorption spectra in fullerenes C60 and C70: Effects of Coulomb interactions, lattice fluctuations, and anisotropy
• Dispersion of the Third-Order Nonlinear Optical Susceptibility in C_{60} Calculated with a Tight-Binding Model
• Nonlinear Optical Response of C60 Molecules
• Optical Absorption in Higher Fullerenes: Effects of Symmetry Reduction

Cited by in corpus (1)

• Coulomb interaction effects on nonlinear optical response in C60, C70, and higher fullerenes