Effect of Intermediate Metals on the Structural, Electrical and Optical Properties of Fullerene C۲۰

In the present study, the effect of transition elements on structural properties and electronic and linear optical and nonlinear optical (NLO) properties of fullerene C۲۰ was studied by replacing the transitions elements such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn with one of the C۲۰ carbon atoms at theoretical B۳LYP/۶-۳۱+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 C۲۰ by doping the transition metal atoms instead of one of the carbon atom. Additionally, transition metal doping in the C۲۰ nanocluster enhances its dipole moment which the C۱۹Sc nanocluster has the highest and the C۱۹Cu has the lowest dipole moment. Finally, it has been demonstrated that in the presence of the first raw transition metal of periodic table in C۲۰, the values of polarizability and first hyperpolarizability (α and β۰) increases which the highest values of α and β۰ was obtained via Sc and Mn atoms doping.

Keywords:

Fullerene C۲۰ , Nonlinear optical property (NLO) , Intermediate metals , Density functional theory (DFT) , The first hyperpolarizability (β۰)