The polarizability exaltation (increase) is typical for oligomers (C60)n. It comprises the superadditive polarizability growth with n. This phenomenon was previously studied only for the molecular models of the (C60)n oligomers. In the present work, we compare the DFT-computed polarizability, obtained for molecules (C60)n and periodic model of quasi-1D covalently-bonded fullerene chains. We found that the increment of the (C60)n mean polarizability growth (95.88 Å3 for n = 6) approaches the value, obtained for the periodic model, 97.49 Å3. According to the periodic computations, polymer (C60)n should be a semiconductor with the direct band gap at the Γ point (the computed energy gap value is 1.41 eV).
Original languageEnglish
Number of pages7
JournalFullerenes Nanotubes and Carbon Nanostructures
DOIs
StateE-pub ahead of print - 14 Aug 2024

    Research areas

  • Fullerene oligomer, fullerene polymer, non-additivity, periodic model, polarizability

ID: 125629930