Chemical structure and vibrational properties of metal/conjugated polymer interfaces: A theoretical study

R. Lazzaroni; V. Parenté; C. Fredriksson; J. L. Brédas

doi:10.1016/0379-6779(95)03458-V

Chemical structure and vibrational properties of metal/conjugated polymer interfaces: A theoretical study

R. Lazzaroni^*, V. Parenté, C. Fredriksson, J. L. Brédas

^*Corresponding author for this work

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

10 Scopus citations

Abstract

The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.

Original language	English (US)
Pages (from-to)	225-228
Number of pages	4
Journal	Synthetic Metals
Volume	76
Issue number	1-3
DOIs	https://doi.org/10.1016/0379-6779(95)03458-V
State	Published - Jan 1996
Externally published	Yes

Keywords

Interfaces
Structure
Theoretical study
Vibrational properties

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(95)03458-V

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title = "Chemical structure and vibrational properties of metal/conjugated polymer interfaces: A theoretical study",

abstract = "The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.",

keywords = "Interfaces, Structure, Theoretical study, Vibrational properties",

author = "R. Lazzaroni and V. Parent{\'e} and C. Fredriksson and Br{\'e}das, {J. L.}",

year = "1996",

month = jan,

doi = "10.1016/0379-6779(95)03458-V",

language = "English (US)",

volume = "76",

pages = "225--228",

journal = "Synthetic Metals",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Chemical structure and vibrational properties of metal/conjugated polymer interfaces

T2 - A theoretical study

AU - Lazzaroni, R.

AU - Parenté, V.

AU - Fredriksson, C.

AU - Brédas, J. L.

PY - 1996/1

Y1 - 1996/1

N2 - The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.

AB - The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.

KW - Interfaces

KW - Structure

KW - Theoretical study

KW - Vibrational properties

UR - http://www.scopus.com/inward/record.url?scp=0029771314&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(95)03458-V

DO - 10.1016/0379-6779(95)03458-V

M3 - Article

AN - SCOPUS:0029771314

SN - 0379-6779

VL - 76

SP - 225

EP - 228

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Chemical structure and vibrational properties of metal/conjugated polymer interfaces: A theoretical study

Abstract

Keywords

ASJC Scopus subject areas

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