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

文献情報

出版日 2015-07-29

DOI 10.1039/C5CP03095A

インパクトファクター 3.676

著者

Corinne Lacaze-Dufaure, Hao Tang, Nadine Pébère

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要旨

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 (Δρ) between the molecule and the surface account for covalent bonding.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.