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Chemical Interactions at the Al/Poly-Epoxy Interface Rationalized by DFT Calculations and a Comparative XPS Analysis

Anand, Kanika and Duguet, Thomas and Esvan, Jérôme and Lacaze-Dufaure, Corinne Chemical Interactions at the Al/Poly-Epoxy Interface Rationalized by DFT Calculations and a Comparative XPS Analysis. (2020) ACS Applied Materials and Interfaces, 12 (51). 57649-57665. ISSN 1944-8244

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Official URL: https://doi.org/10.1021/acsami.0c19616


A metal–polymer interface is pertinent to numerous technological applications, especially in spatial sectors. The focus of this work is to elaborate on the metallization process of the poly-epoxy surface with aluminum thin films, using atomistic details. To this end, X-ray photoelectron spectroscopy (XPS) under ultrahigh vacuum and density functional theory calculations are employed. The interfacial bonding between Al atoms and the poly-epoxide surface, represented by a dimer model, is studied by determining adsorption energies and by simulating XPS spectra. The latter simulations are mainly performed using the ΔKS method, taking into account the initial and the final state effects. Simulated atom-by-atom metal deposition on model epoxy systems is attempted to further elucidate energetics of metallization and preferential arrangement of metal atoms at the interface. A fair agreement obtained between XPS experiments and computations rationalizes the interaction mechanism at the atomic scale explaining the formation of the Al/poly-epoxy interface. Electronic structure properties highlight the charge transfer from the Al atom(s) to dehydrogenated model epoxy system.

Item Type:Article
HAL Id:hal-03153293
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)
Laboratory name:
Deposited On:26 Feb 2021 10:39

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