Abstract
The origin of the miscibility between C60 fullerene and a series of phenylic vinyl
polymers has been investigate using a combination of wide-angle x-ray (WAXS) and neutron
(WANS) scattering and density functional theory (DFT) computational modeling. The solubility
limit of the C60 in the polymers was found to increase non-linearly with increasing phenylic
groups in the side-chain from 1 wt% in polystyrene (PS) to 12 wt% in poly(9-vinyl
phenanthrene) (P9VPh). The DFT calculations showed that the polymer interacts with the
fullerene preferentially with the phenylic groups in these vinyl polymers. However, due to the
backbone these phenyl groups are unable to form the energetically favorable T-junction or planar
Ï€-Ï€ stacks with the fullerene, and are randomly oriented to the cage. The non-linear increase in
solubility is believed to be associated with shape conformity of the three ring phenanthrene to the
curvature of the fullerene.
