Effect of Intermediate Metals on the Structural, Electrical and Optical Properties of Fullerene C20

In the present study, the effect of transition elements on structural properties and electronic and linear optical and nonlinear optical (NLO) properties of fullerene C20 was studied by replacing the transitions elements such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn with one of the C20 carbon atoms at theoretical B3LYP/6-31+G(d) level. Frequency calculations for all optimized structures show no imaginary frequency which is the important evidence for their stability. It was observed as the result of the doping of transition metals the values of Eg (highest occupied molecular orbital–lowest unoccupied molecular orbital gap) was reduced which shows improving the electrical properties of the C20 by doping the transition metal atoms instead of one of the carbon atom. Additionally, transition metal doping in the C20 nanocluster enhances its dipole moment which the C19Sc nanocluster has the highest and the C19Cu has the lowest dipole moment. Finally, it has been demonstrated that in the presence of the first raw transition metal of periodic table in C20, the values of polarizability and first hyperpolarizability (α and β0) increases which the highest values of α and β0 was obtained via Sc and Mn atoms doping.