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Issue 4, 2010
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Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD

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Abstract

Porphyrins and their metal complexes are particularly well suitable for applications in photoelectronics, sensing, energy production, because of their chemical, electronic and optical properties. The understanding of the electronic properties of the pristine molecule is of great relevance for the study and application of the wide class of these compounds. This is notably important for the recently achieved in-vacuo synthesis of organo-metallic thin films directly from the pure free base organic–inorganic precursors in the vapor phase, and its interpretation by means of surface electron spectroscopies. We report on a combined experimental and theoretical study of the physical/chemical properties of tetraphenylporphyrin, H2TPP, deposited on the SiO2/Si(100) native oxide surface by supersonic molecular beam deposition (SuMBD). Valence states and 1s core level emissions of carbon and nitrogen have been investigated with surface photoelectron spectroscopies by using synchrotron radiation light. The interpretation of the spectra has been guided by density functional numerical experiments on the gas-phase molecule. Non-relativistic calculations were carried out for the valence states, whereas a two component relativistic approach in the zeroth-order regular approximation was used to investigate the core levels. The good agreement between theoretical and experimental analysis results in a comprehensive overview of the chemical properties of the H2TPP molecule, highly improving reliability in the interpretation of experimental photoemission spectra.

Graphical abstract: Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD

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Article information


Submitted
23 Jul 2009
Accepted
12 Nov 2009
First published
10 Dec 2009

Phys. Chem. Chem. Phys., 2010,12, 871-880
Article type
Paper

Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD

M. Nardi, R. Verucchi, C. Corradi, M. Pola, M. Casarin, A. Vittadini and S. Iannotta, Phys. Chem. Chem. Phys., 2010, 12, 871
DOI: 10.1039/B914847G

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