Abstract
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 C20 fullerene nanocluster. By forming the M3O@C20 nanoclusters after absorption process of M3O on C20, a decrement in value of energy gap (E g ) was observed. The observed decrease indicating that the influence of superalkali on electrical properties of C20 fullerene. In order to consider optical properties, electric dipole moment (µ), polarizability (α), and static first hyperpolarizability (β 0 ) were calculated. Obtained results indicated that, Na3O@C20 has shown the most first hyperpolarizability. Actually, this interaction between M3O and C20 can be applied as a good strategy to enhance first hyperpolarizability and therefore NLO response of fullerene.
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