X-ray photoelectron
and near-edge X-ray absorption fine structure
(NEXAFS) spectra, as well as the ground-state electronic/geometrical
structures of a newly discovered nonclassical isomer C
2v
-C66(NC), and two classical
fullerene isomers C
2-#4466C66 and C
s
-#4169C66 with their hydrogenated derivatives [C
2v
-C66H4(NC), C
2-#4466C66H4, and C
s
-#4169C66H4] have been calculated
at the density functional theory (DFT) level. Significant differences
were observed in the electronic structures and simulated X-ray spectra
after hydrogenation. Simultaneously, both X-ray photoelectron and
NEXAFS spectra reflected conspicuous isomer dependence, indicating
that the “fingerprints” in the X-ray spectra can offer
an effective method for identifying the above-mentioned fullerene
isomers. The simulated ultraviolet–visible (UV–vis)
absorption spectroscopy of C
2v
-C66H4(NC) has also been generated by
means of the time-dependent DFT method, and the calculations are well
consistent with the experimental results. Consequently, this work
reveals that X-ray and UV–vis spectroscopy techniques can provide
valuable information to help researchers explore the fullerene electronic
structure and isomer identification on the future experimental and
theoretical fullerene domains.
X-ray
photoelectron spectroscopy (XPS) and near-edge X-ray absorption
fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical
structures of the newly discovered two non-classical isomers C2–C76(NC2) and C1–C76(NC3) with their derivatives C2–C76(NC2)(CF3)14 and C1–C76(NC3)Cl24, as well as the non-IPR(isolated pentagon
rule) isomer C1–#17418C76 with
its embedded metal fullerene U@C1–#17418C76 have been calculated at the density functional theory
(DFT) level. The electronic structure after chlorination is significantly
different in the simulated X-ray spectrum. Both XPS and NEXAFS spectra
reflect obvious isomer dependence, indicating that the “fingerprint”
in X-ray spectroscopy can provide an effective means for the identification
of the above-mentioned fullerene isomers. Time-dependent DFT was used
to simulate the ultraviolet–visible absorption spectrum of
U@C1–#17418C76. The calculated
results are in good agreement with the experimental consequence. This
work reveals that theoretically simulated X-ray and UV–vis
spectroscopy techniques can provide valuable information to help researchers
explore the electronic structure of fullerenes and the identification
of isomers in future experimental and theoretical fields.
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