8-Hydroxyquinoline complexes (Alq3) on Al(111): atomic scale structure, energetics and charge distribution

Abstract

8-hydroxyquinoline (8Hq) is known to efficiently inhibit the corrosion of aluminium by forming metal-organic layers (8Hq forms complexes with aluminium atoms). In the present work, the atomic scale structure and...

Topological Analysis of Hydroxyquinoline Derivatives Interacting with Aluminum Cations or with an Al(111) Surface

“…For the q molecule, the tilted mode is more stable than the parallel mode by 0.11 eV. For this tilted configuration, the adsorption energy is −3.59 eV, showing a strong adsorption of the molecule on the Al(111) surface. The molecule is bound to the surface by the O atom (bridge position on the Al(111) surface, d Al1–O = 1.909 Å and d Al–O = 2.034 Å) and the N atom (top position, d Al–N = 2.043 Å).…”

“…It again shows a strong interaction between the molecule and the Al(111) surface, and 14.4% of the interaction energy comes from van der Waals interactions (−0.66 eV). The adsorption energy of the parallel mode is −3.48 eV, also indicating a strong interaction with the Al(111) surface. In that case, the molecule is strongly distorted upon adsorption with a deformation energy of 1.69 eV.…”

“…Moreover, to get information in relation to the inhibiting properties of the Hq derivatives, the interaction of the molecules with surfaces is investigated using first principle calculations . It was demonstrated in previous works that the Hq molecule can form stable layers on the Al(111) surface, by direct adsorption of the molecules on the metallic surface − or by adsorption of Alq 3 complexes on Al(111) . As the bromo- and sulfonic- Hq modified species showed a weaker inhibiting efficiency than the native Hq , studies of the adsorption of these molecules on aluminum surfaces are required.…”

“…14 It was demonstrated in previous works that the Hq molecule can form stable layers on the Al(111) surface, by direct adsorption of the molecules on the metallic surface 15−17 or by adsorption of Alq 3 complexes on Al(111). 17 As the bromo-and sulfonic-Hq modified species showed a weaker inhibiting efficiency than the native Hq, studies of the adsorption of these molecules on aluminum surfaces are required.…”

DFT insights into the bonding mechanism of five-membered aromatic heterocycles containing N, O, or S on Fe(110) surface

“…21,22 The interfacial properties of the inhibitor-metal systems dictating the inhibition efficiency such as the adsorption energy and the charge transfer could be provided by the results of the DFT calculations. The DFT studies on the adsorption mechanism of corrosion inhibitors have mainly focused on surfaces of Al [23][24][25][26][27] and Cu [28][29][30][31][32][33][34] , and to our best knowledge, only a few studies to date have been conducted on Fe surfaces [35][36][37][38] despite the fact that Fe is the most used metal. Fe(110) is the most energetically stable surface among Fe surfaces, 39 therefore it was often chosen for the study of the adsorption mechanism.…”