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

•DFT calculations have been used to clarify the number of poly(styryl) lithium anions that are grafted onto C60 fullerene.•6-arm-grafted C60 fullerene is the most thermodynamically favorable.•Electronic effect and steric effect are found to play different roles in the arm-grafted C60 fullerene.

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.

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