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Equivalent core-hole time-dependent density functional theory calculations of carbon 1s shake-up states of phthalocyanine
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2004 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 70, no 19, 195214- p.Article in journal (Refereed) Published
Abstract [en]

The shake-up transition energies of the carbon 1s photoelectron spectrum of metal-free phthalocyanine (H2Pc) have been calculated by means of time-dependent density functional theory, for which an equivalent core approximation is adopted. Model calculations for the C 1s shake-up states of benzene are in excellent agreement with the latest experimental results. The complex C 1s shake-up structures associated with the aromatic and pyrrole carbons in the phthalocyanine are computed, as well as their ionization potentials. They allow us to determine the origin of the anomalous intensity ratio between the pyrrole and benzene carbons in a high resolution C 1s photoelectron spectrum measured for a H2Pc film, as due to a benzene-related shake-up contribution, hidden under the pyrrole main intensity feature.

Place, publisher, year, edition, pages
2004. Vol. 70, no 19, 195214- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-96197DOI: 10.1103/PhysRevB.70.195214OAI: oai:DiVA.org:uu-96197DiVA: diva2:170692
Available from: 2007-09-21 Created: 2007-09-21 Last updated: 2012-03-28Bibliographically approved
In thesis
1. Phthalocyanines on Surfaces: Monolayers, Films and Alkali Modified Structures
Open this publication in new window or tab >>Phthalocyanines on Surfaces: Monolayers, Films and Alkali Modified Structures
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The Phthalocyanines (Pc’s) are a group of macro-cyclic molecules, widely investigated due to the possibility to use them in a variety of applications. Electronic and geometrical structure investigations of molecular model systems of Pc’s adsorbed on surfaces are important for a deeper understanding of the functionality of different Pc-based devices.

Here, Pc’s monolayers and films, deposited on different surfaces, were investigated by X-ray Photoelectron Spectroscopy (XPS), X-ray Absorption Spectroscopy (XAS) and Scanning Tunneling Microscopy (STM). In addition Density Functional Theory (DFT) simulations were performed.

For molecular films of Metal-free (H2Pc) and Iron (FePc) Pc’s, on surfaces, it is found that the intermolecular interaction is weak and the molecules arrange with their molecular plane mainly perpendicular to the surface.

Several monolayer systems were characterized, namely H2Pc and FePc adsorbed on Graphite, ZnPc on InSb(001)-c(8x2), H2Pc on Al(110) and on Au(111). For all the studied monolayers it was found that the molecules are oriented with their molecular plane parallel to the surface. The electronic structure of the molecules is differently influenced by interaction with the surfaces. For H2Pc adsorbed on Graphite the nearly negligible effect of the surface on the molecular electronic structure allowed STM characterization of different molecular orbitals. A strong interaction is instead found in the case of H2Pc on Al(110) resulting in molecules strongly adsorbed, and partly dissociated.

Modifications of the electronic and geometrical structure induced by alkali doping of H2Pc films and monolayers were characterized. It is found both for the H2Pc film on Al(110) and monolayer adsorbed on Au(111), that the molecular arrangement is changed upon doping by Potassium and Rubidium, respectively.

Potassium doping of the H2Pc films results in a filling of previously empty molecular orbitals by a charge transfer from the alkali to the molecule, with significant modification of the molecular electronic structure.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2007. 61 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 342
Atomic and molecular physics, Phthalocyanines, Surface Science, X-ray Photoelectron Spectroscopy (XPS), X-ray Absorption Spectroscopy (XAS), Scanning Tunneling Microscopy (STM), Density Functional Theory (DFT), Metal-free Phthalocyanine, Iron Phthalocyanine, Zinc Phthalocyanine, Gold, Graphite, Aluminium, Indium Antimony, Molecular adsorption, Monolayer, Film, Alkali, Geometrical structure, Electronic structure, Doping, Atom- och molekylfysik
National Category
Physical Sciences
urn:nbn:se:uu:diva-8209 (URN)978-91-554-6966-5 (ISBN)
Public defence
2007-10-12, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Available from: 2007-09-21 Created: 2007-09-21 Last updated: 2011-07-08Bibliographically approved

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Brena, BarbaraNilson, KatharinaAlfredsson, YlviÅhlund, JohnMårtensson, NilsSiegbahn, HansPuglia, Carla
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