Abstract:The problem of atoms and molecules caged inside fullerenes has attracted renewed interests since a new endohedral species has been experimentally realized (Bloodworth et al 2019 Angew. Chem., Int. Ed.
58 5038). In this sense, detailed theoretical studies on the spectroscopic properties of atoms and ions spatially confined in fullerene-like structures are convenient. Here we perform density functional theory (DFT) and time-dependent DFT (TDDFT) calculations to investigate the electronic, vibr… Show more
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