An investigation into the structural, electronic, and non-linear optical properties in CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages.

The present study attempts to investigate the structural, electronic, and non-linear optical properties of CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages based on Density Functional Theory (DFT). In the DFT calculations, the B3LYP/6-311G(d,p) and CAM-B3LYP/6-311 +  + G(d,p) level of theories were used. The isomers of each fullerene have been received from the Fullerene Structure Library. These isomers have optimized using the B3LYP/6-311G(d,p). The results included optimization of the neutral and ionic state structures according to their multiplicity. Geometries, optimization energies, relative energies, frequencies, HOMO, LUMO, and HOMO-LUMO gap of these stable fullerene cages have been predicted by B3LYP/6-311G(d,p). Afterwards, the most stable structures have been re-optimized using the CAM-B3LYP /6-311 +  + G(d,p). Finally, non-linear optical properties, Fukui functions, density of state, electron affinity, and ionization potential values of the most stable fullerene cages have been found out by the DFT/ CAM-B3LYP /6-311 +  + G(d,p) level of theory. All calculation results have been compared with both C60 fullerene and the relevant literature on corresponding fullerenes.