Calculated and experimental XPS shake-up spectra of . The experimental data are taken from Ref. 5.
(a) Molecular orbital distributions of for the ground state (left) and the core-hole state (right). (b) Three-dimensional representation of the excitation for peak i in the shake-up spectrum of .
Three-dimensional representations of the most dominant excitations for peaks ii–vii in the shake-up spectrum of .
Molecular structures of and . The five nonequivalent carbon atoms of are labeled as C1–C5. The three nonequivalent carbon atoms that contribute mostly to peak i in the XPS shake-up spectra (see Fig. 10) of and are distributed as C1 and C2–C3, respectively.
Calculated XPS shake-up spectrum of . Contributions from the five nonequivalent carbon atoms to the overall shake-up spectrum are also included. The shake-up spectrum of is presented for comparison.
Three-dimensional representations of the most dominant excitations from each nonequivalent carbon atom that contribute to peaks i and ii in the shake-up spectrum of .
Calculated XPS shake-up spectra of fullerenes , , and .
Three-dimensional representations of the most dominant excitations for peak i in the shake-up spectra of and .
Calculated XPS shake-up spectra of SWCNT(5,5), (6,5), and (7,6), with the experimental data (black) and envelopes of line shape analysis (thick lines) taken from Ref. 8. (“”) The second peak in the experimental spectrum is enhanced by the inelastic scattering of the photoelectron.
Calculated XPS shake-up spectrum of , together with that of for comparison.
Energy positions (eV), intensities (%), and assignments of XPS shake-up satellites of obtained from experiment (Refs. 3 and 5) and different theoretical approaches. The energies from the ECH-KS approach have been calibrated against the TDDFT calculations as described in the text.
Energy positions (eV), intensities (%), and assignments of the first two peaks in XPS shake-up spectrum of obtained from the ECH-KS approach. The energies have been calibrated against the TDDFT calculations.
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