The aluminium/poly (ethylene terephthalate) interface: a density functional theory study

Travaly, Youssef [UCL] Bertrand, Patrick [UCL] Gonze, Xavier [UCL] Rignanese, Gian-Marco [UCL]

Thanks to a first-principle approach (density functional theory, plane wave basis set and pseudopotentials) we analyze poly(ethylene terephthalate) (PET) and its interface with aluminium. The theoretically simulated density of valence states (DOVS) spectra for model polymer chains are discussed in relation to XPS spectra recorded on the pristine PET and the metallized PET valence band regions. Then, in order to understand the nature of the local interactions between the metal and the polymer functional groups, different Al/PET binding configurations are generated and their stabilities are discussed in term of adsorption energies. Finally, the charge redistribution induced by the interaction of the metal atoms with the carbonyl sites is discussed.