Are fullerene-PAH complexes the potential carriers of astronomical unidentified infrared emission bands?

Fullerenes, especially C60, have been detected in various astrophysical environments, however, their interstellar derivatives and formation pathways remain under debate. This dataset provides supplementary materials for the study of fullerene-polycyclic aromatic hydrocarbon (C60-PAH) complexes as potential carriers of the astronomical unidentified infrared emission (UIE) bands. The dataset contains optimized structures, simulated infrared spectra, binding energy, and formation/dissociation rate calculations for C60-PAH complexes. These data enable the evaluation of the spectroscopic features, formation feasibility, and astrophysical stability of the proposed fullerene derivatives, and support the validation, reproducibility, and further analysis of the related research results.