The Effect of Superalkali M3O (M = Li, Na and K) on Structure, Electrical and Nonlinear Optical Properties of C20 Fullerene Nanocluster

Density functional theory (DFT) was performed to investigate effect of superalkali (M3O, M = Li, Na and K) on structure, electrical and nonlinear optical properties (NLO) of C-20 fullerene nanocluster. By forming the M3O@C-20 nanoclusters after absorption process of M3O on C-20, a decrement in value of energy gap (E (g) ) was observed. The observed decrease indicating that the influence of superalkali on electrical properties of C-20 fullerene. In order to consider optical properties, electric dipole moment (A mu), polarizability (alpha), and static first hyperpolarizability (beta (0) ) were calculated. Obtained results indicated that, Na3O@C-20 has shown the most first hyperpolarizability. Actually, this interaction between M3O and C-20 can be applied as a good strategy to enhance first hyperpolarizability and therefore NLO response of fullerene.