Molecular structures together with molecular point group labels and employed symmetry elements in the calculations.
Static polarizability as a function of the number of carbon atoms. The inset shows the results scaled with respect to the static polarizability of C60 and its number of carbon atoms.
Polarizability α(iω) of the fullerene C60.
Relative residual norm (logarithmic scale) versus number of linear response solver iterations for property α(iω) of the fullerene C60 and with frequencies given in atomic units in legend. The Sadlej basis set is adopted, amounting to a total of 1440 basis functions.
Carbon–carbon C 6 dispersion interaction coefficients as determined from fullerene–fullerene van der Waals interactions. Dashed lines indicate the homomolecular cases.
Isotropic and anisotropic Δα static polarizabilities (a.u.) for a selection of fullerenes. Hartree–Fock, DFT/B3LYP, and DFT/CAM-B3LYP results are presented.
C 6 dispersion interaction coefficients (×103 a.u.) for a selection of fullerenes. Hartree–Fock, DFT/B3LYP, and DFT/CAM-B3LYP results are presented.
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