Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface

V. Parente; G. Pourtois; R. Lazzaroni; J. L. Brédas

doi:10.1016/s0379-6779(97)80141-5

Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface

V. Parente^*, G. Pourtois, R. Lazzaroni, J. L. Brédas

^*Corresponding author for this work

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

7 Scopus citations

Abstract

We investigate theoretically the chemical structure and vibrational properties of the interface between aluminum and polythiophene, taken as a prototype conjugated polymer, considering both the deposition of the metal on a polymer substrate and the adsorption of the polymer on the metal surface. We perform quantum-mechanical calculations to determine the geometric and electronic structure and vibrational frequencies in a series of molecular model systems for the Al-polythiophene interfaces.

Original language	English (US)
Pages (from-to)	1031-1034
Number of pages	4
Journal	Synthetic Metals
Volume	85
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(97)80141-5
State	Published - Mar 15 1997
Externally published	Yes

Keywords

Density functional calculations
Models of surface and interface chemistry and physics

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/s0379-6779(97)80141-5

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abstract = "We investigate theoretically the chemical structure and vibrational properties of the interface between aluminum and polythiophene, taken as a prototype conjugated polymer, considering both the deposition of the metal on a polymer substrate and the adsorption of the polymer on the metal surface. We perform quantum-mechanical calculations to determine the geometric and electronic structure and vibrational frequencies in a series of molecular model systems for the Al-polythiophene interfaces.",

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AU - Pourtois, G.

AU - Lazzaroni, R.

AU - Brédas, J. L.

PY - 1997/3/15

Y1 - 1997/3/15

N2 - We investigate theoretically the chemical structure and vibrational properties of the interface between aluminum and polythiophene, taken as a prototype conjugated polymer, considering both the deposition of the metal on a polymer substrate and the adsorption of the polymer on the metal surface. We perform quantum-mechanical calculations to determine the geometric and electronic structure and vibrational frequencies in a series of molecular model systems for the Al-polythiophene interfaces.

AB - We investigate theoretically the chemical structure and vibrational properties of the interface between aluminum and polythiophene, taken as a prototype conjugated polymer, considering both the deposition of the metal on a polymer substrate and the adsorption of the polymer on the metal surface. We perform quantum-mechanical calculations to determine the geometric and electronic structure and vibrational frequencies in a series of molecular model systems for the Al-polythiophene interfaces.

KW - Density functional calculations

KW - Models of surface and interface chemistry and physics

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U2 - 10.1016/s0379-6779(97)80141-5

DO - 10.1016/s0379-6779(97)80141-5

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JF - Synthetic Metals

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ER -

Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface

Abstract

Keywords

ASJC Scopus subject areas

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