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

Autores
Scherlis, D.A.; Fattebert, J.-L.; Marzari, N.
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fuente
J Chem Phys 2006;124(19)
Materia
Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v124_n19_p_Scherlis

id BDUBAFCEN_0915f0ce57095c53c4de0997a4a7e2c8
oai_identifier_str paperaa:paper_00219606_v124_n19_p_Scherlis
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturationScherlis, D.A.Fattebert, J.-L.Marzari, N.Continuum solventDielectric saturationQuaterthiophene polymersTerthiophene oligomersContinuum mechanicsDielectric propertiesOligomersSaturation (materials composition)SolutionsSolventsSurface tensionPositive ionsThe 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.2006info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_ScherlisJ Chem Phys 2006;124(19)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:42:57Zpaperaa:paper_00219606_v124_n19_p_ScherlisInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:42:58.718Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
title Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
spellingShingle Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
Scherlis, D.A.
Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
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
dc.creator.none.fl_str_mv Scherlis, D.A.
Fattebert, J.-L.
Marzari, N.
author Scherlis, D.A.
author_facet Scherlis, D.A.
Fattebert, J.-L.
Marzari, N.
author_role author
author2 Fattebert, J.-L.
Marzari, N.
author2_role author
author
dc.subject.none.fl_str_mv Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
topic Continuum solvent
Dielectric saturation
Quaterthiophene polymers
Terthiophene oligomers
Continuum mechanics
Dielectric properties
Oligomers
Saturation (materials composition)
Solutions
Solvents
Surface tension
Positive ions
dc.description.none.fl_txt_mv 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.
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.
publishDate 2006
dc.date.none.fl_str_mv 2006
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis
url http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2006;124(19)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
_version_ 1844618735853240320
score 13.070432