Tuning the electronic‐optical properties of porphyrin‐like porous C24N24 fullerene with (Li3O)n = (1–5) decoration. A computational study

Using DFT methods, the electronic properties and the first hyperpolarizabilities of porphyrin‐like porous C₂₄N₂₄ fullerene decorated with (Li₃O)_{n = (1–5)} have been systematically investigated. It is found that Li₃O molecules can effectively be adsorbed over N4 cavities of C₂₄N₂₄ with high interaction energies. This interaction is found to narrow the HOMO‐LUMO gap and work function values of C₂₄N₂₄. Thus its electronic properties are strongly sensitive to interaction with the Li₃O molecules. Indeed, compared with the sole parent C₂₄N₂₄ fullerene, (Li₃O)_{n = (1–5)}@C₂₄N₂₄ possess large first hyperpolarizabilities (β₀ ). Obviously, the Li₃O superalkali chemisorbed over C₂₄N₂₄ fullerene exhibit not only excellent stability but also large first hyperpolarizability. Therefore, they are expected to be potential innovative candidates for excellent electro‐optical materials.