DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (X=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.
Peng
Sheng
S
Department of Anesthesiology, Affiliated No. 4 Hospital of Suzhou University, Wuxi, Jiangsu 214062, PR China. penghill@gmail.com
Li
Xiao Jun
XJ
D002412:Cations / Q000737:chemistry; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011188:Potassium / Q000737:chemistry*; D012964:Sodium / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature
D002412:Cations; D037741:Fullerenes; D008094:Lithium; D012964:Sodium; D011188:Potassium