Artículo
Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring
Alfonso Hernandez, Laura
; Freixas, Victor M.; Rodríguez Hernández, Beatriz
; Tretiak, Sergei; Fernández Alberti, Sebastián
; Oldani, Andres Nicolas
Fecha de publicación:
09/2022
Editorial:
Royal Society of Chemistry
Revista:
Physical Chemistry Chemical Physics
ISSN:
1463-9076
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
NONADIABATIC DYNAMICS
,
CARBON NANORING
,
MOLECULAR SIMULATION
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
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
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