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

Alfonso Hernandez, Laura; Freixas, Victor M.; Rodriguez-Hernandez, Beatriz; Tretiak, Sergei; Fernandez-Alberti, Sebastian; Oldani, Nicolas

doi:10.1039/d2cp03162k

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

Journal Article · Mon Sep 26 00:00:00 EDT 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d2cp03162k· OSTI ID:2446670

Alfonso Hernandez, Laura ^[1]; ^[1]; Rodriguez-Hernandez, Beatriz ^[1]; ^[2]; ^[1]; Oldani, Nicolas ^[1]

National Scientific and Technical Research Council (CONICET) (Argentina); National University of Quilmes (Argentina)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

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. Finally, our results encourage and guide the future studies of new phenyl substitutions in carbon nanorings with desired optoelectronic properties.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: 89233218CNA000001; SC0019484

OSTI ID:: 2446670

Alternate ID(s):: OSTI ID: 1890528

Report Number(s):: LA-UR--22-26654

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 39 Vol. 24; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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