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DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface

Chiter, Fatah and Lacaze-Dufaure, Corinne and Tang, Hao and Pébère, Nadine DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface. (2015) Physical Chemistry Chemical Physics (34). 22243-22258. ISSN 1463-9076

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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP03095A


The 8-hydroxyquinoline (8-HQ) molecule is an efficient corrosion inhibitor for aluminum and is also used in organic electronic devices. In this paper, the adsorption modes of 8-HQ and its derivatives (tautomer, dehydrogenated and hydrogenated species) on the Al(111) surface are characterized using dispersion corrected density functional theory calculations. The 8-HQ molecule is physisorbed and is chemisorbed on the aluminum surface with similar adsorption energy (-0.86 eV to -1.11 eV) and these adsorption modes are stabilized by vdW interactions. The binding of the dehydrogenated species is the strongest one (adsorption energy of -3.27 eV to -3.45 eV), followed by the tautomer molecule (-2.16 eV to -2.39 eV) and the hydrogenated molecule (-1.71 eV) that bind weaker. In all the chemisorbed configurations there is a strong electronic transfer from the Al substrate to the adsorbate (0.72 e to 2.16 e). The adsorbate is strongly distorted and its deformation energy is high (0.55 eV to 2.77 eV). The analysis of the projected density of states onto the orbitals of the molecule and the electronic density variation upon adsorption (Dr) between the molecule and the surface account for covalent bonding.

Item Type:Article
Additional Information:Thanks to the Royal Society of Chemistry editor. The definitive version is available at http://www.rsc.org/. The original PDF of the article can be found at Physical Chemistry Chemical Physics website : http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP03095A
HAL Id:hal-01264340
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
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Deposited On:12 Jan 2016 11:15

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