IR spectroscopic and vibrational modes of C59X and C60X fullerenes (X = Li, Be).

Location of doping atoms in C 60 fullerene influences the desired fullerene applications. Doped C 60 fullerene with Beryllium and Lithium atoms is used in variable energy applications such as Lithium batteries, hydrogen storage and solar cells as well as they are produced in the interstellar medium. So far, the infrared (IR) spectra and vibrational modes of Li- and Be-doped fullerenes are still unknown, although IR spectroscopy can gather information about geometrical structure and assess the purity of a compound. Therefore, the IR spectra and vibrational modes of C 59 X and C 60 X fullerenes (X = Li, Be) are performed using density functional theory (DFT) and implementing 6-311G++(d) basis set within G09W program. The results show that IR spectroscopy exhibits a remarkable dependence on types of dopant atoms (Li, Be), types of doping (substituted doping, endohedral doping, exohedral doping) and types of bonds (C P -C h and C h -C h bonds). Remarkably, the endohedral and exohedral fullerenes C 60 X can be distinguished by IR spectra which are found to be mainly attributed to the range of 1400–1600 cm−1 and 500 cm−1-1000 cm−1, respectively. Whereas the substituted C 60 X fullerene is attributed to range of 0–500 cm−1 and 1000–1400 cm−1 for the dopant Li and Be atoms, respectively. Therefore, infrared spectroscopy technology can be effectively adopted to identify the types of bonds and dopant atoms as well as the location of dopant atoms. Finally, the obtained infrared spectroscopic data can be also applied to correlate unidentified infrared bands with interstellar spectroscopic data. [Display omitted] [ABSTRACT FROM AUTHOR]