Our previous studies have shown that a density functional theory (DFT) method with a high amount of Hartree-Fock (HF) exchange (usually more than 25%) are necessary to correctly describe the ground-state geometry of C18, and that ωB97XD functional with 6-311G(d) basis set can give acceptable results . So, in this work, all systems studied were optimized at the B97XD/6-311G(d) level, and frequency analyses were subsequently calculated. The Gaussian 16 program is used in these stages. All optimized structures in xyz format are given in the Supplemental Information (SI). In order to obtain as accurate binding energies as possible, for the studied C60@Cn dimers, the involved single point energies were evaluated using the very accurate B97M-V /def2-QZVPP level by ORCA 5.0.4 program. The B97M-V functional shows superior performance in evaluating intermolecular interaction energies, and its 100% HF exchange at long range enables it to represent cyclocarbon reasonably like the B97XD. The def2-QZVPP is a fairly large basis set and essentially free of basis set superposition error (BSSE), thus it is well-suited for estimating intermolecular binding energies. However, the def2-QZVPP basis set is too expensive to study trimers in this work, which contains up to 150 carbon atoms, so the single point energies used to derive binding energies for all them were calculated using cheaper def2-TZVP instead, and geometrical counterpoise (gCP) method was employed to empirically correct for nonnegligible BSSE.