Artículo
Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages
Rodríguez Hernández, Beatriz
; Nelson, Tammie; Oldani, Andres Nicolas
; Martinez Mesa, Aliezer
; Uranga Piña, Llinersy
; Segawa, Yasutomo; Tretiak, Sergei; Itami, Kenichiro; Fernández Alberti, Sebastián
Fecha de publicación:
01/2021
Editorial:
American Chemical Society
Revista:
Journal of Physical Chemistry Letters
ISSN:
1948-7185
e-ISSN:
1948-7185
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Three-dimensional cage-shaped molecules formed from chainlike structures hold potential as unique optoelectronic materials and host compounds. Their optical, structural, and dynamical features are tunable by changes in shape and size. We perform a comparison of these properties for three sizes of strained conjugated [n.n.n]carbon nanocages composed of three paraphenylene chains (bridges) of length n = 4, 5, or 6. The exciton intramolecular redistribution occurring during nonradiative relaxation has been explored using nonadiabatic excited-state molecular dynamics. Our results provide atomistic insight into the conformational features associated with the observed red- and blue-shift trends in the absorption and fluorescence spectra, respectively, with increasing nanocage size. Their internal conversion processes involve intramolecular energy transfer that leads to exciton self-trapping on a few phenylene units at the center of a single bridge. The dependence of these dynamical features on the size of the nanocage can be used to tune their host-guest chemical properties and their use for organic electronics and catenane-like applications.
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Rodríguez Hernández, Beatriz; Nelson, Tammie; Oldani, Andres Nicolas; Martinez Mesa, Aliezer; Uranga Piña, Llinersy; et al.; Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages; American Chemical Society; Journal of Physical Chemistry Letters; 12; 1; 1-2021; 224-231
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