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Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment
Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium.
Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium.
Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
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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
Abstract [en]

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.
Keyword [en]
Aluminum, conjugated polymer, polyacetylene, interface, interaction.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-124164DOI: 10.1016/0379-6779(93)90787-WOAI: oai:DiVA.org:liu-124164DiVA: diva2:896010
Available from: 2016-01-20 Created: 2016-01-20 Last updated: 2016-02-01Bibliographically approved

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Salaneck, William R.
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Department of Physics, Chemistry and BiologyFaculty of Science & Engineering
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