ABSTRACT

The fundamental state of poly(ethylene terephthalate) (PET) is investigated using the density functional theory (DFT). The nature of the molecular orbitals from which the valence electrons originate is first deduced from a ‘band-by-band’ analysis. Intermixing of the metal and the polymer orbitals together with the flow of electronic charge from the metal to the polymer is then examined. Our theoretical results are found to be in good agreement with previously published SSIMS data.