بدون زمان بندی
نویسندگان: Elnaz Rostampour
زمان بندی: بدون زمان بندی
خلاصه مقاله: Using Hartree-Fock single-excitation configuration....
Using Hartree-Fock single-excitation configuration interaction model and obtained parameters from DFT calculations, we calculeted the refractive index. The intermolecular polarization interaction has significant effects on the optical properties of the endohedral fullerenes, and that, in some contrast to other organic species, nondipolar contributions to this interaction are important. The geometrical distributions of the pentagons in the fullerene structures are important in the spectral shapes of the refractive index of the La@C82 crystal. Our results on the effect of spatial dispersion show that the refractive index of the La@C82 crystal in the energy range 4-8 eV have sharp structures in each band.