Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

A. Calderone; R. Lazzaroni; J. L. Brédas

doi:10.1016/S0379-6779(96)03795-2

Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

A. Calderone^*, R. Lazzaroni, J. L. Brédas

^*Corresponding author for this work

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

3 Scopus citations

Abstract

We investigate the physisorption of a polyene molecule onto the basal plane of graphite. We use an ab initio Hartree-Fock quantum-chemical approach, including correlation effects via second-order Møller-Plesset perturbation theory, to study the geometric and electronic structure of the butadiene/benzene complex chosen as a model system. The aim of this work is to define general trends concerning the evolution in complex stability and nature of the interactions taking place between the substrate and the adsorbate, according to the configuration adopted by the complex.

Original language	English (US)
Pages (from-to)	225-229
Number of pages	5
Journal	Synthetic Metals
Volume	82
Issue number	3
DOIs	https://doi.org/10.1016/S0379-6779(96)03795-2
State	Published - Sep 30 1996
Externally published	Yes

Keywords

Butadiene/benzene complex
Electronic structure
Geometric structure
Graphite
Interface
Polyene

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(96)03795-2

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title = "Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface",

abstract = "We investigate the physisorption of a polyene molecule onto the basal plane of graphite. We use an ab initio Hartree-Fock quantum-chemical approach, including correlation effects via second-order M{\o}ller-Plesset perturbation theory, to study the geometric and electronic structure of the butadiene/benzene complex chosen as a model system. The aim of this work is to define general trends concerning the evolution in complex stability and nature of the interactions taking place between the substrate and the adsorbate, according to the configuration adopted by the complex.",

keywords = "Butadiene/benzene complex, Electronic structure, Geometric structure, Graphite, Interface, Polyene",

author = "A. Calderone and R. Lazzaroni and Br{\'e}das, {J. L.}",

year = "1996",

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T1 - Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

AU - Calderone, A.

AU - Lazzaroni, R.

AU - Brédas, J. L.

PY - 1996/9/30

Y1 - 1996/9/30

N2 - We investigate the physisorption of a polyene molecule onto the basal plane of graphite. We use an ab initio Hartree-Fock quantum-chemical approach, including correlation effects via second-order Møller-Plesset perturbation theory, to study the geometric and electronic structure of the butadiene/benzene complex chosen as a model system. The aim of this work is to define general trends concerning the evolution in complex stability and nature of the interactions taking place between the substrate and the adsorbate, according to the configuration adopted by the complex.

AB - We investigate the physisorption of a polyene molecule onto the basal plane of graphite. We use an ab initio Hartree-Fock quantum-chemical approach, including correlation effects via second-order Møller-Plesset perturbation theory, to study the geometric and electronic structure of the butadiene/benzene complex chosen as a model system. The aim of this work is to define general trends concerning the evolution in complex stability and nature of the interactions taking place between the substrate and the adsorbate, according to the configuration adopted by the complex.

KW - Butadiene/benzene complex

KW - Electronic structure

KW - Geometric structure

KW - Graphite

KW - Interface

KW - Polyene

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U2 - 10.1016/S0379-6779(96)03795-2

DO - 10.1016/S0379-6779(96)03795-2

M3 - Article

AN - SCOPUS:0043042386

SN - 0379-6779

VL - 82

SP - 225

EP - 229

JO - Synthetic Metals

JF - Synthetic Metals

IS - 3

ER -

Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

Abstract

Keywords

ASJC Scopus subject areas

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