DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (XÂ =Â Li+, Na+, K+)

Based on the D6d-symmetrical C24H12, the equilibrium geometries, electronic structures, Infrared and Raman spectra, reaction energies, the energy gaps, and BSSE- and Zero-Point-corrected binding energies of endohedral fullerenes X@C24H12 (X = Li+, Na+, K+) have been calculated by first-principle density functional theory (DFT) at B3LYP/6-31G(d) level of theory. The results suggest that the average bond lengths of endohedral fullerenes are longer than those of the empty cage. And in the endohedral fullerenes, Li+@C24H12 is only favorable in energy, and can stably exist. The stable order of three endohedral fullerenes is Li+@C24H12 > Na+@C24H12 > K+@C24H12, this indicates that the reaction energies and binding energies are in excellent agreement with the energy gaps between the frontier orbitals in the aspect of stability. All may provide a theoretical reference for further applications in the fields of materials physics and chemistry.