Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study

Journal Article · Sat May 07 00:00:00 EDT 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3586813· OSTI ID:21560204

Bisti, F ^[1]; Stroppa, A; Picozzi, S ^[2]; Ottaviano, L ^[1]

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1. Dipartimento di Fisica, Universita dell'Aquila, Via Vetoio 10, 67100, L'Aquila (Italy)
2. CNR-SPIN L'Aquila, Via Vetoio 10, 67100 L'Aquila (Italy)

The electronic structure of Croconic Acid in the condensed phase has been studied by comparing core level and valence band x-ray photoelectron spectroscopy experiments and first principles density functional theory calculations using the Heyd-Scuseria-Ernzerhof screened hybrid functional and the GW approximation. By exploring the photoemission spectra for different deposition thicknesses, we show how the formation of the hydrogen bond network modifies the O 1s core level lineshape. Moreover, the valence band can be explained only if the intermolecular interactions are taken into account in the theoretical approach.

• OSTI ID: 21560204
• Journal Information: Journal of Chemical Physics, Vol. 134, Issue 17; Other Information: DOI: 10.1063/1.3586813; (c) 2011 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
APPROXIMATIONS
DENSITY FUNCTIONAL METHOD
DEPOSITION
ELECTRONIC STRUCTURE
HYBRIDIZATION
HYDROGEN
INTERACTIONS
ORGANIC COMPOUNDS
PHOTOEMISSION
SPECTRA
THICKNESS
VALENCE
X-RAY PHOTOELECTRON SPECTROSCOPY
CALCULATION METHODS
DIMENSIONS
ELECTRON SPECTROSCOPY
ELEMENTS
EMISSION
NONMETALS
PHOTOELECTRON SPECTROSCOPY
SECONDARY EMISSION
SPECTROSCOPY
VARIATIONAL METHODS