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