Revisit of polystyrene-modified fullerene core stars: A computational study

Density functional theory (DFT) calculations have been used to clarify the number of poly(styryl) lithium anions that are grafted onto C₆₀ fullerene. The computational results suggest that 6-arm-grafted C₆₀ fullerene is the most thermodynamically favorable, and the grafted C₆₀ fullerene with arms more than 6 is only achievable under certain circumstances. This observation is consistent with the previous experiments [Macromolecules 2013; 46:7451-57.]. Both electronic effect and steric effect have been thoroughly examined and they are found to play different roles in the arm-grafted C₆₀ fullerene. The current study will pave a way for the future architecture of polymers on C₆₀ fullerene and the like.