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dc.contributor.author
Alfonso Hernandez, Laura
dc.contributor.author
Freixas, Victor M.
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Rodríguez Hernández, Beatriz
dc.contributor.author
Tretiak, Sergei
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Fernández Alberti, Sebastián
dc.contributor.author
Oldani, Andres Nicolas
dc.date.available
2023-05-16T13:11:36Z
dc.date.issued
2022-09
dc.identifier.citation
Alfonso Hernandez, Laura; Freixas, Victor M.; Rodríguez Hernández, Beatriz; Tretiak, Sergei; Fernández Alberti, Sebastián; et al.; Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 24; 39; 9-2022; 24095-24104
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/197666
dc.description.abstract
Cycloparaphenylenes, being the smallest segments of carbon nanotubes, have emerged as prototypes of the simplest carbon nanohoops. Their unique structure-dynamics-optical properties relationships have motivated a wide variety of synthesis of new related nanohoop species. Studies of how chemical changes, introduced in these new materials, lead to systems with new structural, dynamics and optical properties, expand their functionalities for optoelectronics applications. Herein, we study the effect that conjugation extension of a cycloparaphenylene through the introduction of a satellite tetraphenyl substitution, has on its structural and dynamics properties. Our non-adiabatic excited state molecular dynamics simulations suggest that this substitution accelerates the electronic relaxation from the high-energy band to the lowest excited state. This is partially due to efficient conjugation achieved between specific phenyl units as introduced by the tetraphenyl substitution. We observe a particular exciton redistribution during relaxation, in which the tetraphenyl substitution plays a significant role. As a result, an efficient inter-band energy transfer takes place. Besides, the observed phonon-exciton interplay induces a significant exciton self-trapping. Our results, encourage and guide the future studies of new phenyl substitutions in carbon nanorings with desired optoelectronic properties.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
NONADIABATIC DYNAMICS
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CARBON NANORING
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MOLECULAR SIMULATION
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-05-16T11:24:54Z
dc.journal.volume
24
dc.journal.number
39
dc.journal.pagination
24095-24104
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Alfonso Hernandez, Laura. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Freixas, Victor M.. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.description.fil
Fil: Rodríguez Hernández, Beatriz. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Tretiak, Sergei. No especifíca;
dc.description.fil
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.description.fil
Fil: Oldani, Andres Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d2cp03162k
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