Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment
1993 (English)In: Synthetic metals, ISSN 0379-6779, E-ISSN 1879-3290, Vol. 57, no 2-3, 4590-4595 p.Article in journal (Refereed) PublishedText
The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).
Place, publisher, year, edition, pages
Elsevier, 1993. Vol. 57, no 2-3, 4590-4595 p.
Aluminum, conjugated polymer, polyacetylene, interface, interaction.
IdentifiersURN: urn:nbn:se:liu:diva-124164DOI: 10.1016/0379-6779(93)90787-WOAI: oai:DiVA.org:liu-124164DiVA: diva2:896010