Atomistic modelling of interfacial bonding at metal-polymer interface

The chemical bonding at a metal/polymer interface is believed to play an important role in adhesion. The interfacial bonding and consequently adhesion are influenced directly by the way in which the interface is formed. Atomistic modelling of interface formation has the potential to yield significant progress in the field of adhesion between metals and polymers. In order to study the nature of bond formation at metal/polymer interface, the authors have investigated the interaction of aluminium atoms with a trans-polyacetylene fragment. Self-consistent geometry optimization and molecular orbital calculations of adsorbate-substrate system have been carried out within CNDO approximation in a cluster model framework. The results suggest that aluminium dimer (Al-2) bound to a polymer chain is energetically favourable. The adhesion of aluminium dimers to polyacetylene is predicted to be somewhat weaker than that of isolated aluminium atoms to polyacetylene. The compound formation is accompanied by charge transfer between metal and polymer. As a result, charge rearrangement amongst polyacetylene atoms is induced.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER).Junta Nacional de Investigação, Ciência e Tecnologia (JNICT) - PBIC/C/FIS/2151/95.Fundação para a Ciência e a Tecnologia (FCT) - PRAXIS XXI - PRAXIS/2/2.1/FIS/26/94