Distinguishing the six stable C₃₆ fullerene isomers by means of soft X-ray spectroscopies at DFT level

ABSTRACT

The six most stable isomers of C₃₆ fullerene (8C_s-C₃₆, 9C_2v-C₃₆, 11C₂-C₃₆, 12C₂-C₃₆, 14D_2d-C₃₆, 15D_6h-C₃₆) have been distinguished in theory by analysing their C1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, which are both simulated by the combination of density functional theory and full-core-hole potential approximation. The NEXAFS spectra exhibit stronger sensitivity to the structures of studied C₃₆ molecules than the XPS; it can be regarded as an effective technology to distinguish the isomers of C₃₆ fullerene. In addition, the decomposed spectra describing the influence of Carbon atoms with different local environments to the total spectra have also been discussed in detail. The results show that the spectral differences are mainly due to the distinct combinations of the Carbon atoms.

GRAPHICAL ABSTRACT

Keywords:

• C₃₆
• NEXAFS
• XPS
• DFT

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Yong Ma  http://orcid.org/0000-0001-7476-3711

Sheng-Yu Wang  http://orcid.org/0000-0001-8354-4422

Xiu-Neng Song  http://orcid.org/0000-0001-5485-4894

Additional information

Funding

This work is supported by the National Natural Science Foundation of China (Grant No. 11874242, 11804196, 11804197). The support provided by China Scholarship Council (CSC) during a visit of Yong Ma to Royal Institute of Technology (KTH) is acknowledged. Thanks to the support of the Taishan scholar project of Shandong Province.