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Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
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10.1063/1.4809725
/content/aip/journal/jcp/138/23/10.1063/1.4809725
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4809725

Figures

Image of FIG. 1.
FIG. 1.

LuPc structure optimized by DFT calculations.

Image of FIG. 2.
FIG. 2.

Silicon 2p XPS spectra recorded for a photon energy of 160 eV: clean silicon (100)-2 × 1 vicinal surface (red line); hydrogenated silicon (100)-2 × 1 vicinal surface (orange dashed line); 0.2 nm of LuPc on hydrogenated silicon (100)-2 × 1 vicinal surface (green line on top).

Image of FIG. 3.
FIG. 3.

C 1 XPS spectra recorded for photon energy of 330 eV on LuPc deposited on hydrogenated silicon (100)-2 × 1 vicinal surface: (a) 1 nm; (b) bulk LuPc; decomposition with Gaussian function is displayed for each spectra.

Image of FIG. 4.
FIG. 4.

NEXAFS spectra at the nitrogen 1 edge for incoming photons with in-plane polarization (red line) and out-of-plane polarization (blue dashed line); increasing thicknesses are displayed (a) 0.3 nm, (b) 1.5 nm, (c) 2.4 nm, and (d) bulk.

Image of FIG. 5.
FIG. 5.

Experimental and theoretical NEXAFS. (i) π resolved calculation and measurement for OPL polarization of a 0.3 nm thick film, (ii) σ resolved calculation and measurement of IPL polarization of a 0.3 nm thick film, (iii) calculation for θ = 45 ° composed of π and σ calculation compared to bulk measurements; black curve shows total orientation resolved calculation; dashed red and green lines show pyrrole and azabridge N contributions, respectively; red and blue curves show measurements of the IPL and OPL polarizations.

Image of FIG. 6.
FIG. 6.

Spin-up and spin-down charge densities obtained from the ground state calculations for SOMO/SUMO and LUMO, respectively. The same coloring of atoms was used as in Fig. 1 .

Tables

Generic image for table
Table I.

Muffin tin sphere radii for different kinds of atoms in the TPA calculation.

Generic image for table
Table II.

Fitting parameters for 1 nm thick and bulk films, FWHM corresponds to the full width at half maximum of the Voigt curve.

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/content/aip/journal/jcp/138/23/10.1063/1.4809725
2013-06-17
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4809725
10.1063/1.4809725
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