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
- Institución
- Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
- OAI Identificador
- paperaa:paper_00219606_v124_n19_p_Scherlis
Ver los metadatos del registro completo
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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 |
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1844618735853240320 |
score |
13.070432 |