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Theoretical studies...
Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface
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- Fredriksson, C. (author)
- Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium
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- Lazzaroni, R. (author)
- Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium
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- Bredas, J. L. (author)
- Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium
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- Dannetun, Per (author)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten
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- Lögdlund, Michael (author)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten
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- Salaneck, William R. (author)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten
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(creator_code:org_t)
- Elsevier, 1993
- 1993
- English.
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In: Synthetic metals. - : Elsevier. - 0379-6779 .- 1879-3290. ; 57:2, s. 4632-4637
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Aluminum
- conjugated polymer
- PPV
- stilbene
- LED
- interface
- interaction.
Publication and Content Type
- ref (subject category)
- art (subject category)
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