Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals

Electronic and nonlinear optical properties of transition metal (Sc, Fe, Cu, and Zn) substitutional doped C20 fullerenes are studied through DFT calculations. Replacement of carbon of C20 fullerene with a transition metal atom remarkably increases the hyperpolarizability (β) of the system, compared to 0 au hyperpolarizability of pure C20 fullerene. The maximum β is calculated for Sc–C19 (2224.5 au) followed by Fe–C19 (790.1 au), Cu–C19 (592.1 au), and Zn–C19 (564.6 au). The same order is found for the polarizability of the resulting systems. The polarizability and hyperpolarizabilities are found to decrease with increase in ionization potential of the doped transition metal. Molecular reactivity descriptors reveal that the iron-doped fullerene Fe–C19 is the softest system with the highest electrophilicity among all studied. The outcome of this study will be useful for promoting the possible use of the metal–fullerene systems as a new type of electronic nano-devices having good-performance nonlinear optical (NLO) properties.