Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

Nelson, Tammie R.; Ondarse-Alvarez, Dianelys; Oldani, Nicolas; Rodriguez-Hernandez, Beatriz; Alfonso-Hernandez, Laura; Galindo, Johan F.; Kleiman, Valeria D.; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; Tretiak, Sergei

doi:10.1038/s41467-018-04694-8

Title: Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

Journal Article · 12 June 2018 · Nature Communications

DOI: https://doi.org/10.1038/s41467-018-04694-8 · OSTI ID:1457307

Nelson, Tammie R. ^[1]; Ondarse-Alvarez, Dianelys ^[2]; Oldani, Nicolas ^[2]; Rodriguez-Hernandez, Beatriz ^[2]; Alfonso-Hernandez, Laura ^[2];

^[3]; Kleiman, Valeria D. ^[4]; Fernandez-Alberti, Sebastian ^[2]; Roitberg, Adrian E. ^[4];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
National Univ. of Quilmes, Bernal (Argentina)
National Univ. of Colombia, Bogotá (Colombia). Dept. of Chemistry
Univ. of Florida, Gainesville, FL (United States). Dept. of Chemistry

Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution of photoexcitations for a broad range of molecular systems. Symmetries of the wavefunctions define a specific form of the non-adiabatic coupling that drives quantum transitions between excited states, leading to a collective asymmetric vibrational excitation coupled to the electronic system. This promotes periodic oscillatory evolution of the wavefunctions, preserving specific phase and amplitude relations across the ensemble of trajectories. The simple model proposed here explains the appearance of coherent exciton-vibrational dynamics due to non-adiabatic transitions, which is universal across multiple molecular systems. The observed relationships between electronic wavefunctions and the resulting functionalities allows us to understand, and potentially manipulate, excited state dynamics and energy transfer in molecular materials.

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Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: LANL Laboratory Directed Research and Development (LDRD) Program; National Agency of Scientific and Technological Promotion (ANPCyT) (Argentina); National Scientific and Technical Research Council (CONICET) (Argentina); National Univ. of Quilmes (UNQ) (Argentina); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1457307

Report Number(s):: LA-UR-17-30143

Journal Information:: Nature Communications, Journal Name: Nature Communications Vol. 9; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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A cruciform phthalocyanine pentad-based NIR-II photothermal agent for highly efficient tumor ablation Pan, Houhe; Li, Shukun; Kan, Jing-lan Chemical Science, Vol. 10, Issue 35 https://doi.org/10.1039/c9sc02674f	journal	January 2019
Electron transfer in confined electromagnetic fields Semenov, Alexander; Nitzan, Abraham The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5095940	journal	May 2019
Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions Zhang, Yu; Nelson, Tammie; Tretiak, Sergei The Journal of Chemical Physics, Vol. 151, Issue 15 https://doi.org/10.1063/1.5116550	journal	October 2019
Benchmark ab initio calculations on intermolecular structures and the exciton character of poly( p -phenylenevinylene) dimers Nieman, Reed; Aquino, Adelia J. A.; Lischka, Hans The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5139411	journal	January 2020
Signatures of Strong Vibronic Coupling Mediating Coherent Charge Transfer in Two-Dimensional Electronic Spectroscopy De Sio, Antonietta; Nguyen, Xuan Trung; Lienau, Christoph Zeitschrift für Naturforschung A, Vol. 74, Issue 8 https://doi.org/10.1515/zna-2019-0150	journal	August 2019
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Non-Adiabatic Molecular Dynamics of Molecules in the Presence of Strong Light-Matter Interactions Zhang, Yu; Nelson, Tammie; Tretiak, Sergei arXiv https://doi.org/10.48550/arxiv.1906.11210	text	January 2019

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