SKM 2021 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 13: Molecular Electronics, Hybrid and Perovskite Photovoltaics

CPP 13.7: Vortrag

Freitag, 1. Oktober 2021, 12:15–12:30, H3

Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its Cation — •Katherine R. Herperger1,2, Jannis Krumland2, and Caterina Cocchi2,31Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada — 2Humboldt-Universität zu Berlin, Physics Department and IRIS Adlershof, 12489 Berlin, Germany — 3Carl von Ossietzky Universität Oldenburg, Institute of Physics, 26129 Oldenburg, Germany

Among polycyclic aromatic hydrocarbons (PAHs), pyrene (C16H10) is widely used as an optical probe thanks to its unique ultraviolet absorption and infrared emission features. In this first-principles study based on real-time time-dependent density-functional theory coupled with the Ehrenfest molecular dynamics scheme, we investigate the sub-picosecond electronic and vibronic response of a pyrene molecule and its cation excited by a coherent ultraviolet Gaussian pulse. The response of both the species is analyzed in terms of electronic population, absorption spectra, and vibrational activity. Combining this knowledge with the symmetry properties of pyrene, we gain insight into the transient response of this molecule to laser perturbation, setting the stage for future studies on larger and more complex PAHs.

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