uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
Show others and affiliations
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, ISSN 0021-9606, Vol. 125, no 3, 34709- p.Article in journal (Refereed) Published
Abstract [en]

A joint experimental and theoretical work to explain the electronic and geometrical structure of anin situ prepared film of iron phthalocyanine FePc on silicon 100 is presented. FePc molecularfilms have been characterized by core and valence photoemission spectroscopy PES and x-rayabsorption spectroscopy XAS, and the results have been interpreted and simulated by densityfunctional theory DFT calculations. C1s and N1s PE spectra have been analyzed by taking intoaccount all chemically nonequivalent C and N atoms in the molecule. In the Fe2p3/2 spectra it hasbeen possible to resolve two components that can be related to the open shell structure of themolecule. By valence PES and N1s XAS data, the geometrical orientation of the FePc molecules inthe film could be determined. Our results indicate that for the FePc on Si100, the molecules withinthe film are mainly standing on the surface. The experimental N1s XAS spectra are very wellreproduced by the theoretical calculations, which are both angle and atomic resolved, giving adetailed description of the electronic and geometric structure of the FePc film. Furthermore, theasymmetry and the intensity angle variation of the first N1s XAS threshold feature could beexplained by the presented DFT calculations as due to the chemical nonequivalence of the N atomsand the symmetry character of the lowest unoccupied molecular orbital. © 2006 American Instituteof Physics.

Place, publisher, year, edition, pages
2006. Vol. 125, no 3, 34709- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-83657DOI: 10.1063/1.2212404PubMedID: 16863375OAI: oai:DiVA.org:uu-83657DiVA: diva2:111565
Available from: 2006-11-08 Created: 2006-11-08 Last updated: 2012-03-15Bibliographically 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

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Brena, Barbara
By organisation
Physics VSurface Biotechnology
In the same journal
Journal of Chemical Physics
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 197 hits
ReferencesLink to record
Permanent link

Direct link