Repulsive solvent-induced interaction between C60 fullerenes in water.

The role of water-fullerene interactions in the behavior of C60 in aqueous solution was investigated utilizing realistic Lennard-Jones (LJ) and repulsive Weeks-Chandler-Anderson (WCA) potentials. Strong water-fullerene dispersion interactions in the LJ potential dramatically influence the hydration of the fullerene promoting the formation of a high-density hydration shell of water. In contrast to the WCA potential, the water liquid phase between fullerenes remains stable with decreasing fullerene separation, resulting in a repulsive solvent-induced contribution to the fullerene potential of mean force.