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X-ray absorption from large molecules at metal surfaces: Theoretical and experimental results for Co-OEP on Ni(100)
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10.1063/1.4765373
/content/aip/journal/jcp/137/19/10.1063/1.4765373
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4765373
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Geometric structure of the free Co-OEP molecule for (a) a side view and (b) a top view. Atoms are shown by balls of different radii and labeled accordingly.

Image of FIG. 2.
FIG. 2.

Geometric structure of model clusters representing Co-OEP adsorbed at the clean and oxygen-covered Ni(100) surface, see text. (a) Top view of the Ni4-(Co-OEP) cluster; (b) side view of the Ni4O-(Co-OEP) cluster. Atoms are shown by balls of different radii and labeled accordingly.

Image of FIG. 3.
FIG. 3.

(a) Theoretical C 1s core excitation spectrum of a free Co-OEP molecule (total spectrum, “Theo.”) compared with experimental C K-edge NEXAFS data (“Exp.”) for crystalline Co-OEP powder. (b) Decomposition of the total theoretical spectrum into contributions from the five non-equivalent carbon species, C1 to C5, in free Co-OEP, see Fig. 1(b). The two dashed vertical lines indicate the energy range of the computed ionization potentials for C1 to C5.

Image of FIG. 4.
FIG. 4.

Theoretical C 1s core excitation spectra of different carbon species in free Co-OEP, for (a) C3, (b) C4, and (c) C5, see Fig. 1(b). The spectra, taken from Fig. 3(b), include discrete excitation energies between 284 eV and 287 eV given by vertical lines of lengths characterizing corresponding excitation probabilities. The dashed vertical lines indicate the computed ionization potentials for the carbon species. The iso-surface plots above each spectrum illustrate representative final state orbitals (1), (2) of selected peaks labeled accordingly. The arrows in the plots point at corresponding carbon excitation centers.

Image of FIG. 5.
FIG. 5.

(a) Theoretical polarization-averaged C 1s core excitation spectra for (α) the free Co-OEP molecule, (β) the Ni4O-(Co-OEP) cluster, and (γ) the Ni4-(Co-OEP) cluster, see text and Figs. 1 and 2. The vertical lines indicate positions of the energetically lowest peak in each spectrum. (b)–(d) Comparison of the theoretical spectra (α), (β), (γ) with corresponding experimental polarization-averaged C K-edge NEXAFS data, see text. The vertical dotted lines indicate positions of the theoretical ionization threshold in each spectrum.

Image of FIG. 6.
FIG. 6.

(a) Experimental polarization-resolved C K-edge NEXAFS spectra for Co-OEP adsorbed on oxygen-covered (c(2×2), top) and clean Ni(100) (bottom) referring to three different angles θ of photon incidence, θ = 70°, 54°, 0°, see text. (b) Theoretical polarization-resolved C 1s core excitation spectra for the Ni4O-(Co-OEP) cluster (top, (β)) and the Ni4-(Co-OEP) cluster (bottom, (γ)), see Figs. 2(c) and 2(d). The photon incidence angles θ, sketched in the inset, are identical to those in (a). The dashed vertical lines indicate the computed ionization potentials for the carbon species.

Image of FIG. 7.
FIG. 7.

(a) Theoretical N 1s core excitation spectra for (α) the free Co-OEP molecule, (β) the Ni4O-(Co-OEP) cluster, and (γ) the Ni4-(Co-OEP) cluster, see text and Figs. 1 and 2. The vertical lines indicate positions of the two peaks in the free Co-OEP spectrum. (b)–(d) Comparison of the theoretical spectra (α), (β), (γ) with corresponding experimental polarization-averaged N K-edge NEXAFS data, see text. The vertical dotted lines indicate positions of the theoretical ionization threshold in each spectrum.

Image of FIG. 8.
FIG. 8.

Theoretical N 1s core excitation spectra for the (a) free Co-OEP molecule and (b) Ni4-(Co-OEP) cluster, taken from Fig. 7(a), see also text and Figs. 1 and 2. The spectra include discrete excitation energies in the double-peak region above 398 eV given by vertical lines of lengths characterizing excitation probabilities. The dashed vertical lines indicate the computed ionization potentials for the nitrogen species. The iso-surface plots above each spectrum illustrate representative final state orbitals of (1), (2), (2+), (3), see text. The arrows in the plots point at corresponding nitrogen excitation centers.

Image of FIG. 9.
FIG. 9.

(a) Experimental polarization-resolved N K-edge NEXAFS spectra for Co-OEP adsorbed on oxygen-covered (top) and clean Ni(100) (bottom) referring to three different angles θ of photon incidence, θ = 70°, 54°, 0°, see text. (b) Theoretical polarization-resolved N 1s core excitation spectra for the Ni4O-(Co-OEP) cluster (top, (β)) and the Ni4-(Co-OEP) cluster (bottom, (γ)), see Figs. 2(c) and 2(d). The photon incidence angles θ, sketched in the inset of Fig. 6, are identical to those in (a). The dashed vertical lines indicate the computed ionization potentials for the nitrogen species.

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/content/aip/journal/jcp/137/19/10.1063/1.4765373
2012-11-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: X-ray absorption from large molecules at metal surfaces: Theoretical and experimental results for Co-OEP on Ni(100)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4765373
10.1063/1.4765373
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