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When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Materialfysik, KTH-Electrum.
CNR-IOM, Laboratorio TASC.
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2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 26, 14270-14276 p.Article in journal (Refereed) Published
Abstract [en]

A combined X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density functional theory (DFT) study has been performed to characterize the adsorbate interaction of lutetium biphthalocyanine (LuPc2) molecules on the Si(100)-2 × 1 surface. Large molecule–substrate adsorption energies are computed and are found to compete with the molecule–molecule interactions of the double decker molecules. A particularly good matching between STM images and computed ones confirms the deformation of the molecule upon the absorption process. The comparison between DFT calculations and XP spectra reveals that the electronic distribution in the two plateaus of the biphthalocyanine are not affected in the same manner upon the adsorption onto the silicon surface. This finding can be of particular importance in the implementation of organic molecules in hybrid devices.

Place, publisher, year, edition, pages
2016. Vol. 120, no 26, 14270-14276 p.
Keyword [en]
lutetium bi-phthalocyanine, XPS, STM, XAS, DFT, Si(100)
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:uu:diva-281565DOI: 10.1021/acs.jpcc.6b05552ISI: 000379457000044OAI: oai:DiVA.org:uu-281565DiVA: diva2:914611
EU, FP7, Seventh Framework Programme, 321319Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 2014-3776
Available from: 2016-03-24 Created: 2016-03-24 Last updated: 2016-08-18Bibliographically approved
In thesis
1. Complex Excitations in Advanced Functional Materials
Open this publication in new window or tab >>Complex Excitations in Advanced Functional Materials
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Understanding the fundamental electronic properties of materials is a key step to develop innovations in many fields of technology. For example, this has allowed to design molecular based devices like organic field effect transistors, organic solar cells and molecular switches.

In this thesis, the properties of advanced functional materials, in particular metal-organic molecules and molecular building blocks of 2D materials, are investigated by means of Density Functional Theory (DFT), the GW approximation (GWA) and the Bethe-Salpeter equation (BSE), also in conjunction with experimental studies. The main focus is on calculations aiming to understand spectroscopic results.

In detail, the molecular architectures of lutetium-bis-phthalocyanine (LuPc2) on clean and hydrogenated vicinal Si(100)2×1, and of the biphenylene molecule on Cu(111) were analysed by means of X-ray Photoelectron spectroscopy (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy; DFT calculations were performed to obtain insights into the atomic and electronic structures. Furthermore, detailed information about the electronic states of the gas phase iron phthalocyanine (FePc) and of the gas phase biphenylene molecule were obtained through XPS and NEXAFS spectroscopy. I have studied by means of DFT, multiplet and GWA calculations the electronic correlation effects in these systems. Also the optical, electronic and excitonic properties of a hypothetical 2D material based on the biphenylene molecule were investigated by GWA and BSE calculations. Monolayers of metal-free phthalocyanine (H2Pc) on Au(111) and of FePc on Au(111) and Cu(100)c(2×2)-2N/Cu(111) with and without pyridine modifier were studied by XPS and final state calculations. A multiplet approach to compute L-edges employing the hybridizations function, known from dynamical mean field theory, was proposed and applied to transition metal oxides.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 90 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1365
X-ray Absorption Spectroscopy, Photoelectron Spectroscopy, Adsorption, Phthalocyanines, Biphenylene, Excitons, Functional Materials
National Category
Condensed Matter Physics
urn:nbn:se:uu:diva-282151 (URN)978-91-554-9543-5 (ISBN)
Public defence
2016-05-13, Å80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (English)
Available from: 2016-04-22 Created: 2016-04-03 Last updated: 2016-04-29

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