1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study
Rent:
Rent this article for
USD
10.1063/1.3586813
/content/aip/journal/jcp/134/17/10.1063/1.3586813
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/17/10.1063/1.3586813
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

C 1s core level of 1 nm (top panel) and 60 nm H2C5O5/HOPG (bottom). Dots: experimental data. Solid lines: fitting functions. The line on top is the difference between the data and the overall fitting function. Inset in the bottom panel: SEM image of .

Image of FIG. 2.
FIG. 2.

O 1s core level of 1 nm (top panel) and (middle panel). Dots: experimental data. Solid curves: HSE DFT calculations in the final state approximation for the isolated molecule (top panel) and for the crystal phase (middle panel). Inset top (middle) panel: molecular structure of Croconic Acid for the isolated molecule (crystal phase). Bottom panel: Croconic Acid crystal phase. The vertical bars in the top and middle panel mark the DFT calculated O 1s core level energies for the various O atoms in the molecule.

Image of FIG. 3.
FIG. 3.

XPS valence band of only compared with DFT calculations for the isolated molecule without relaxation from the crystal positions (top), the relaxed isolated molecule (middle) and the crystal phase (bottom). Crosses: background corrected experimental data. Black lines: total projected density of states calculated by DFT. Blue, red, and green lines: total carbon, oxygen, and hydrogen projected density of states (the green curve is vertically magnified by a factor of 3 for clarity).

Image of FIG. 4.
FIG. 4.

Comparison between density of states calculated using GW (red) and HSE DFT (green) calculations for the crystal positions.

Loading

Article metrics loading...

/content/aip/journal/jcp/134/17/10.1063/1.3586813
2011-05-05
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/17/10.1063/1.3586813
10.1063/1.3586813
SEARCH_EXPAND_ITEM