Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment

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

doi:10.1016/0379-6779(93)90787-W

Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment

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

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

Abstract

The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).

Original language	English (US)
Pages (from-to)	4590-4595
Number of pages	6
Journal	Synthetic Metals
Volume	57
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(93)90787-W
State	Published - Apr 19 1993
Externally published	Yes

Keywords

Aluminum
conjugated polymer
interaction.
interface
polyacetylene

ASJC Scopus subject areas

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

Access to Document

10.1016/0379-6779(93)90787-W

Cite this

@article{12562e030598441e881dc4e2790f3e03,

title = "Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment",

abstract = "The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).",

keywords = "Aluminum, conjugated polymer, interaction., interface, polyacetylene",

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

note = "Funding Information: ACKNOWLEDGEMENTS The work in Mons is partially supported by the Belgian Government {"}P61e d'Attraction Interuniversitaire en Chimie Supramolrculaire et Catalyse{"}, the SPPS (Service de Programmation de la Politique Scientifique) contract IT/SC/22, FNRS, and an IBM Academic joint study. The Mons-Linkrping collaboration is supported by the Commission of European Community SCIENCE Programme (project 0661 POLYSURF). The Swedish National Supercomputer Centre, NSC, is also acknowledged for use of the CRAY-XMP/416.",

year = "1993",

month = apr,

day = "19",

doi = "10.1016/0379-6779(93)90787-W",

language = "English (US)",

volume = "57",

pages = "4590--4595",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier B.V.",

number = "2-3",

}

TY - JOUR

T1 - Theoretical studies of the aluminum/trans-polyacetylene interface

T2 - Calculations of model systems and comparison to experiment

AU - Fredriksson, C.

AU - Lazzaroni, R.

AU - Bredas, J. L.

AU - Dannetun, P.

AU - Lögdlund, M.

AU - Salaneck, W. R.

N1 - Funding Information: ACKNOWLEDGEMENTS The work in Mons is partially supported by the Belgian Government "P61e d'Attraction Interuniversitaire en Chimie Supramolrculaire et Catalyse", the SPPS (Service de Programmation de la Politique Scientifique) contract IT/SC/22, FNRS, and an IBM Academic joint study. The Mons-Linkrping collaboration is supported by the Commission of European Community SCIENCE Programme (project 0661 POLYSURF). The Swedish National Supercomputer Centre, NSC, is also acknowledged for use of the CRAY-XMP/416.

PY - 1993/4/19

Y1 - 1993/4/19

N2 - The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).

AB - The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).

KW - Aluminum

KW - conjugated polymer

KW - interaction.

KW - interface

KW - polyacetylene

UR - http://www.scopus.com/inward/record.url?scp=43949167290&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=43949167290&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(93)90787-W

DO - 10.1016/0379-6779(93)90787-W

M3 - Article

AN - SCOPUS:43949167290

SN - 0379-6779

VL - 57

SP - 4590

EP - 4595

JO - Synthetic Metals

JF - Synthetic Metals

IS - 2-3

ER -

Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this