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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...
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