Nonlinear Optical Properties of Fullerene C₉₆ (<i>D</i>_3<i>d</i>) and Related Heterofullerenes

The high stability, tailorability, and the π conjugation of fullerene-based nanomaterials render those nanomaterials potential nonlinear optical (NLO) materials. The sum-over-states model with linear scaling was employed to model the static and dynamic third order NLO properties of fullerene C₉₆ (<i>D</i>_3<i>d</i>) and C₉₆ based boron–nitrogen-doped and metal-doped fullerenes. Doping induces more electronic excitations in the heterofullerenes in the visible and infrared regions. The two-photon absorption cross-section of heterofullerene C₇₂B₁₂N₁₂(C₃) reaches 1.65 × 10⁵ × 10^–50 cm⁴·s/photon at 892.0 nm. The heterofullerenes have strong NLO responses to external fields from the ultraviolet–visible to infrared regions. The correlation between structure and NLO properties is disclosed for those cages