Chemical structure and vibrational properties of metal/conjugated polymer interfaces: a theoretical study

The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.