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Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface
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, 4632-4637 p.Article in journal (Refereed) Published
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Abstract [en]

A molecular quantum chemical approach is used to study the aluminum on PPV (Poly(p-Phenylene Vinylene)) interface. We focus on modifications to the chemical and electronic structure of the polymer upon interaction with a submonolayer of aluminum. A model system, trans-stilbene, is taken to investigate the nature of the Al-PPV bonding. Energetically favorable conformations are then used as prototypes to study the evolution of the electronic structure as modified by the reaction with aluminum. Results at the ab initio Hartree-Fock level indicates that Al atoms react with the vinylene linkage rather than the phenyl groups at early stages of interface formation.

Place, publisher, year, edition, pages
Elsevier, 1993. Vol. 57, no 2, 4632-4637 p.
Keyword [en]
Aluminum, conjugated polymer, PPV, stilbene, LED, interface, interaction.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-124163DOI: 10.1016/0379-6779(93)90794-WOAI: oai:DiVA.org:liu-124163DiVA: diva2:896006
Available from: 2016-01-20 Created: 2016-01-20 Last updated: 2017-01-18Bibliographically approved

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Dannetun, PerLögdlund, MichaelSalaneck, William R.
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