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

Abstract

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.