An investigation into the structural, electronic, and non-linear optical properties in C (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 C (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.