Issue 39, 2022

Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring

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 dynamical 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.

Graphical abstract: Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring

Supplementary files

Article information

Article type
Paper
Submitted
11 Jul 2022
Accepted
24 Sep 2022
First published
26 Sep 2022

Phys. Chem. Chem. Phys., 2022,24, 24095-24104

Author version available

Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring

L. Alfonso Hernandez, V. M. Freixas, B. Rodriguez-Hernandez, S. Tretiak, S. Fernandez-Alberti and N. Oldani, Phys. Chem. Chem. Phys., 2022, 24, 24095 DOI: 10.1039/D2CP03162K

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