Investigations of structural and some electronic properties of CN (N=20, 24, 26, 28, 30, 32, 34, 36 and 38) fullerenes by density functional theory

In this study, CN (N=20, 24, 26, 28, 30, 32, 34, 36 and 38) structural, electronic and non-linear optical properties of fullerenes composed of carbon atoms were determined. In the present work, only theoretical calculations were made. The B3LYP and CAM-B3LYP functionals and the 6-311G(d,p) and 6-311++G(d,p) basis sets were used in the calculations. In the calculations, firstly, the isomers of the studied fullerenes were determined. These isomers were optimized using the B3LYP/6-311G(d,p) level of theory. In these optimization processes, both the neutral and ionic states were considered according to the multiplicities. As results of the calculation, the most stable structures in neutral and ionic states were determined. In the next part of the study, the most stable structures were re-optimized using the CAM-B3LYP/6-311++G (d,p) level of theory. Geometric parameters, optimization energies, frequencies and multiplicities of these stable fullerene structures were determined. In the next step, Non-linear optical properties Fukui functions, Density of state, Electron affinity, Ionization potential, HOMO, LUMO and HOMO-LUMO gap values of the most stable fullerenes were determined. All calculation results were compared with both C60 fullerene and the literature data of corresponding fullerenes. GAUSSIAN 16 package program was used in the calculations.