Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface

C. Fredriksson; R. Lazzaroni; J. L. Bredas; P. Dannetun; M. Lögdlund; W. R. Salaneck

doi:10.1016/0379-6779(93)90794-W

Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface

C. Fredriksson^*, R. Lazzaroni, J. L. Bredas, P. Dannetun, M. Lögdlund, W. R. Salaneck

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	4632-4637
Number of pages	6
Journal	Synthetic Metals
Volume	57
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(93)90794-W
State	Published - Apr 19 1993
Externally published	Yes

Keywords

Aluminum
LED
PPV
conjugated polymer
interaction.
interface
stilbene

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/0379-6779(93)90794-W

Cite this

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title = "Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface",

abstract = "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.",

keywords = "Aluminum, LED, PPV, conjugated polymer, interaction., interface, stilbene",

author = "C. Fredriksson and R. Lazzaroni and Bredas, {J. L.} and P. Dannetun and M. L{\"o}gdlund and Salaneck, {W. R.}",

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doi = "10.1016/0379-6779(93)90794-W",

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TY - JOUR

T1 - Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface

AU - Fredriksson, C.

AU - Lazzaroni, R.

AU - Bredas, J. L.

AU - Dannetun, P.

AU - Lögdlund, M.

AU - Salaneck, W. R.

PY - 1993/4/19

Y1 - 1993/4/19

N2 - 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.

AB - 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.

KW - Aluminum

KW - LED

KW - PPV

KW - conjugated polymer

KW - interaction.

KW - interface

KW - stilbene

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U2 - 10.1016/0379-6779(93)90794-W

DO - 10.1016/0379-6779(93)90794-W

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VL - 57

SP - 4632

EP - 4637

JO - Synthetic Metals

JF - Synthetic Metals

IS - 2-3

ER -

Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface

Abstract

Keywords

ASJC Scopus subject areas

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