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dc.contributor.author
Alfonso Hernandez, Laura  
dc.contributor.author
Freixas, Victor M.  
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Rodríguez Hernández, Beatriz  
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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  
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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