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A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes
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10.1063/1.2943676
/content/aip/journal/jcp/128/23/10.1063/1.2943676
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2943676

Figures

Image of FIG. 1.
FIG. 1.

Calculated and experimental XPS shake-up spectra of . The experimental data are taken from Ref. 5.

Image of FIG. 2.
FIG. 2.

(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 .

Image of FIG. 3.
FIG. 3.

Three-dimensional representations of the most dominant excitations for peaks ii–vii in the shake-up spectrum of .

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

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 .

Image of FIG. 7.
FIG. 7.

Calculated XPS shake-up spectra of fullerenes , , and .

Image of FIG. 8.
FIG. 8.

Three-dimensional representations of the most dominant excitations for peak i in the shake-up spectra of and .

Image of FIG. 9.
FIG. 9.

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.

Image of FIG. 10.
FIG. 10.

Calculated XPS shake-up spectrum of , together with that of for comparison.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

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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/content/aip/journal/jcp/128/23/10.1063/1.2943676
2008-06-18
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2943676
10.1063/1.2943676
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