When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure

I. Bidermane 1 J. Lüder 1 S. Ahmadi 2 C. Grazioli 3 Marcel Bouvet 4 B. Brena 1 N. Mårtensson 1 C. Puglia 1 N. Witkowski 5
1 Department of Physics and Astronomy [Uppsala]
2 Materialfysik, KTH-Electrum
3 IOM CNR - Laboratorio TASC
4 ICMUB - Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon]
5 INSP - Institut des Nanosciences de Paris
Abstract : 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.
Keywords : scanning tunneling microscope metal-free phthalocyanine total-energy calculations field-effect transistors augmented-wave method bis-phthalocyanine thin-films basis-set surface si(001)
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https://hal-univ-bourgogne.archives-ouvertes.fr/hal-01399362
Contributeur : Icmub - Université de Bourgogne <>
Soumis le : vendredi 18 novembre 2016 - 16:48:28
Dernière modification le : vendredi 24 mai 2019 - 17:29:36

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I. Bidermane, J. Lüder, S. Ahmadi, C. Grazioli, Marcel Bouvet, et al.. When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (26), pp.14270 - 14276. ⟨10.1021/acs.jpcc.6b05552⟩. ⟨hal-01399362⟩

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