Theoretical studies on characterization of heterofullerene C58B2 isomers by X-ray spectroscopy

Abstract

The geometrical and electronic structures of all 23 isomers of heterofullerene C₅₈B₂ have been explored at the density functional theory (DFT) level. The X-ray photoelectron (XPS), the near-edge X-ray absorption fine structure (NEXAFS) and the X-ray emission spectra (XES) of the most and the second most stable C₅₈B₂ isomers (1,4-C₅₈B₂ and 1,16-C₅₈B₂, respectively), as well as the corresponding pure carbon fullerene I_h-C₆₀ have been simulated according to first-principles calculations. Effective changes in the electronic structure and simulated X-ray spectra have been observed after the doping of boron atoms. All of the spectra show strong isomer dependence, thus the “fingerprints” in the X-ray spectra offer a useful way for isomer identification of the above-mentioned fullerenes. The results of this work can provide valuable information for further experimental and theoretical studies on newly synthesized heterofullerene isomers and their derivatives by means of X-ray spectroscopy technique.