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

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

8 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

Cite this

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title = "Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface",

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.",

keywords = "Density functional calculations, Models of surface and interface chemistry and physics",

author = "V. Parente and G. Pourtois and R. Lazzaroni and Br{\'e}das, \{J. L.\}",

note = "Funding Information: This work is partly supported by the Belgian Prime Minister Office of Science Policy, “Pole d{\textquoteright}Attraction Intemniversitaire en Chimie Supramoleculaire et Catalyse”, FNRS-FRFC, the European Commission (TMR Network “SELOA”) and an IBM Academic Joint Study. V.P. is holder of a FRIA fellowship. R.L. is Chercheur qualifie du Fonds National de la Recherche Scientifique.",

year = "1997",

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day = "15",

doi = "10.1016/s0379-6779(97)80141-5",

language = "English (US)",

volume = "85",

pages = "1031--1034",

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TY - JOUR

T1 - Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface

AU - Parente, V.

AU - Pourtois, G.

AU - Lazzaroni, R.

AU - Brédas, J. L.

N1 - Funding Information: This work is partly supported by the Belgian Prime Minister Office of Science Policy, “Pole d’Attraction Intemniversitaire en Chimie Supramoleculaire et Catalyse”, FNRS-FRFC, the European Commission (TMR Network “SELOA”) and an IBM Academic Joint Study. V.P. is holder of a FRIA fellowship. R.L. is Chercheur qualifie du Fonds National de la Recherche Scientifique.

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

UR - https://www.scopus.com/pages/publications/0031072334

UR - https://www.scopus.com/pages/publications/0031072334#tab=citedBy

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

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

M3 - Article

AN - SCOPUS:0031072334

SN - 0379-6779

VL - 85

SP - 1031

EP - 1034

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

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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