Polarizability of Quasi-1D Nanostructures (C 60 ) N in Terms of Molecular and Periodic Paradigms

The polarizability exaltation (increase) is typical for oligomers (C-60)(n). It comprises the superadditive polarizability growth with n. This phenomenon was previously studied only for the molecular models of the (C-60)(n) oligomers. In the present work, we compare the DFT-computed polarizability, obtained for molecules (C-60)(n) and periodic model of quasi-1D covalently-bonded fullerene chains. We found that the increment of the (C-60)(n) mean polarizability growth (95.88 & Aring;(3) for n = 6) approaches the value, obtained for the periodic model, 97.49 & Aring;(3). According to the periodic computations, polymer (C-60)(n) should be a semiconductor with the direct band gap at the Gamma point (the computed energy gap value is 1.41 eV).