TABLE I.

Lennard-Jones parameters for cavity and ligand atoms. CW, CP, and CF refer to the anchor, cavity, and fullerene atoms, respectively. The parameters for inter-molecular interactions are described by combination rules: ${\sigma }_{ij}=\sqrt{{\sigma }_i{\sigma }_j}$ and ${\epsilon }_{ij}=\sqrt{{\epsilon }_i{\epsilon }_j}$.

i	j	σ(nm)	$\epsilon (\frac{\mathrm{k}\mathrm{J}}{\mathrm{m}\mathrm{o}\mathrm{l}})$
CF	CF	0.35	0.276 144
CW	CW	0.415 2	0.002 40
CP	CP	0.415 2	0.008 00
CF	CW	0.381 2	0.025 74
CF	CP	0.381 2	0.047 00