Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation

The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns o...

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Autores principales: Scherlis, D.A., Fattebert, J.-L., Marzari, N.
Formato: Artículo publishedVersion
Publicado: 2006
Materias:
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis
Aporte de:Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires Ver origen
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spelling paperaa:paper_00219606_v124_n19_p_Scherlis2019-07-03T18:47:41Z Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation J Chem Phys 2006;124(19) Scherlis, D.A. Fattebert, J.-L. Marzari, N. Continuum solvent Dielectric saturation Quaterthiophene polymers Terthiophene oligomers Continuum mechanics Dielectric properties Oligomers Saturation (materials composition) Solutions Solvents Surface tension Positive ions The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of ε0. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher-order stacks and nanoaggregates. © 2006 American Institute of Physics. 2006 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
spellingShingle Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
Scherlis, D.A.
Fattebert, J.-L.
Marzari, N.
Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
topic_facet Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
description The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of ε0. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher-order stacks and nanoaggregates. © 2006 American Institute of Physics.
format Artículo
Artículo
publishedVersion
author Scherlis, D.A.
Fattebert, J.-L.
Marzari, N.
author_facet Scherlis, D.A.
Fattebert, J.-L.
Marzari, N.
author_sort Scherlis, D.A.
title Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
title_short Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
title_full Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
title_fullStr Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
title_full_unstemmed Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
title_sort stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation
publishDate 2006
url http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis
work_keys_str_mv AT scherlisda stackingofoligoandpolythiophenecationsinsolutionsurfacetensionanddielectricsaturation
AT fattebertjl stackingofoligoandpolythiophenecationsinsolutionsurfacetensionanddielectricsaturation
AT marzarin stackingofoligoandpolythiophenecationsinsolutionsurfacetensionanddielectricsaturation
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