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Photoelectron and Absorption Spectroscopy Studies of Metal-Free Phthalocyanine on Au(111): Experiment and Theory
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
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2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 14, 7018-7025 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of monolayers and multilayers of metal-free phthalocyanine molecules on the Au(111) (root 3 x 22) reconstructed surface has been investigated by X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). Our results for the monolayer show that the molecules are arranged tightly onto the surface with their molecular plane parallel to it. In addition, the X-ray absorption spectra of the monolayer have been modeled by density functional theory, which could enlighten new aspect of the interaction between molecules and substrate. The XAS results evidence that also in the multilayer the molecules keep the orientation with the molecular plane parallel to the surface. These results are discussed in the framework of moleculemolecule/moleculeadsorbate interactions.

Place, publisher, year, edition, pages
2013. Vol. 117, no 14, 7018-7025 p.
Keyword [en]
Initio Molecular-Dynamics, Total-Energy Calculations, Light-Emitting Devices, Augmented-Wave Method, Thin-Films, Iron Phthalocyanine, Basis-Set, Approximation, Orientation, Transition
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-122327DOI: 10.1021/jp307626nISI: 000317552200015Scopus ID: 2-s2.0-84876280066OAI: oai:DiVA.org:kth-122327DiVA: diva2:622534
Funder
Swedish Foundation for Strategic Research Swedish Research Council
Note

QC 20130522

Available from: 2013-05-22 Created: 2013-05-20 Last updated: 2017-12-06Bibliographically approved

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