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Effects of -stacking interactions on the near carbon -edge x-ray absorption fine structure: A theoretical study of the ethylene pentamer and the phthalocyanine dimer
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10.1063/1.3079820
/content/aip/journal/jcp/130/10/10.1063/1.3079820
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/10/10.1063/1.3079820
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure and atomic labeling of free base phthalocyanine.

Image of FIG. 2.
FIG. 2.

Theoretical carbon NEXAFS spectra of isolated ethylene. The polarization dependence of the absorption is given—the main peak at 284.6 eV is due to absorption along the out-of-plane -component (red curve). The theoretical spectra are shifted by and , respectively, to become aligned with the experimental spectrum from Ref. 26. The IP is 290.2 eV (Ref. 26).

Image of FIG. 3.
FIG. 3.

Theoretical carbon NEXAFS spectra of the ethylene dimer as a function of intermolecular distance. Absorption due to out-of-plane (-component) polarized radiation is shown and percentage contributions from different initial electron states are given. The theoretical spectra are shifted by (see also Fig. 2). In the energy region of 286.7–291.0 eV spectra are scaled by a factor of 8.0.

Image of FIG. 4.
FIG. 4.

Theoretical carbon NEXAFS spectra of -stacked ethylene as a function of the number of molecules. The separation distance is 3.5 Å. Absorption due to out-of-plane (-component) polarized radiation is shown. The theoretical spectra are shifted by (see also Fig. 2). In the energy region of 286.7–291.0 eV spectra are scaled by a factor of 8.0.

Image of FIG. 5.
FIG. 5.

Theoretical carbon NEXAFS spectrum of isolated free base phthalocyanine. The polarization dependence of the absorption is given—below 282.2 eV the absorption is significant only for the out-of-plane -component (red curve). The spectrum is shifted by to align the theoretical ionization threshold with the experimental one taken from Ref. 10.

Image of FIG. 6.
FIG. 6.

Theoretical carbon NEXAFS spectrum of free base phthalocyanine as due to absorption of out-of-plane (-component) polarized radiation. The absorption of the monomer is compared to that of the dimer. The spectrum is shifted by (see Fig. 5).

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/content/aip/journal/jcp/130/10/10.1063/1.3079820
2009-03-12
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of π-stacking interactions on the near carbon K-edge x-ray absorption fine structure: A theoretical study of the ethylene pentamer and the phthalocyanine dimer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/10/10.1063/1.3079820
10.1063/1.3079820
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