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Structural Properties of Conjugated Molecular Crystals Under high Pressure

Published online by Cambridge University Press:  21 March 2011

Georg Heimel ,
Egbert Zojer ,
Roland Resel ,
Peter Pushning ,
Kerstin Weinmeier  and
Claudia Ambrosch-Draxl
Georg Heimel
Affiliation:
Inst. for Solid State physics, Graz University of Technology, A-8010 Graz, Austria
Egbert Zojer
Affiliation:
Inst. for Solid State physics, Graz University of Technology, A-8010 Graz, Austria
Roland Resel
Affiliation:
Inst. for Solid State physics, Graz University of Technology, A-8010 Graz, Austria
Peter Pushning
Affiliation:
Inst. for Theoretical physics, University of Graz, A-8010 Graz, Austria
Kerstin Weinmeier
Affiliation:
Inst. for Theoretical physics, University of Graz, A-8010 Graz, Austria
Claudia Ambrosch-Draxl
Affiliation:
Inst. for Theoretical physics, University of Graz, A-8010 Graz, Austria
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Abstract

Electro-active organic materials based on conjugated molecules, showing promising optical features in the UV/Vis region combined with high electron mobility and fluorescence quantum yield, are of great interest for both, scientific and commercial use. Since the electro-optical properties of these materials are critically influenced by their the crystal and molecular structures, the goal of our work is to study the nature of the intermolecular interactions by applying hydrostatic pressure. X-Ray powder diffraction experimets were carried out to determine the lattice parameters. These experimental data then served as an input for an optimization of the atomic positions and molecular orientation based on total -energy and atomic-force computations within density functional theory.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 665: Symposium C – Electronic, Optical and Optoelectronic Polymers and Oligomers , 2001 , C5.8
Copyright
Copyright © Materials Research Society 2001

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References

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