2026-09-15T15:00:55Zhttps://gredos.usal.es/oai/request

oai:gredos.usal.es:10366/1530912026-01-14T13:05:27Zcom_10366_138663com_10366_4512com_10366_3823com_10366_139417col_10366_166861col_10366_139418

Gómez Rodríguez, Sandra Martín Santa Daría, Alberto González Sánchez, Lola Molecular dynamics Coronene [EN] Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as their lifetimes. The full-dimensional (102 and 210 degrees of freedom for coronene and circumcoronene respectively) non-adiabatic dynamics simulated with the ML-MCTDH method on twelve coupled singlet electronic states show that the different absorption spectra are only due to electronic delocalisation effects that change the excited state energies, but the structural dynamics in both compounds are identical. Breathing and tilting motions drive the decay dynamics of the electronic states away from the Frank-Condon region independently of the size of the aromatic system. This promising result allows the use of coronene as a model system for the dynamics of larger polycyclic aromatic hydrocarbons (PAHs) and graphene one dimensional sheets or nanoflakes. 2023-09-28 2023-09-28 2023 info:eu-repo/semantics/dataset Martin Santa Daria, A., Gonzalez-Sanchez, L. and Gómez, S. (2023). Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs. Phys. Chem. Chem. Phys. [Dataset]. GREDOS. http://hdl.handle.net/10366/153091 http://hdl.handle.net/10366/153091 10.71636/7rw4-hr32 eng http://hdl.handle.net/10366/153090 MCIN/AEI/10.13039/501100011033 PID2020- 113147GA-I00 http://creativecommons.org/licenses/by/3.0/ info:eu-repo/semantics/openAccess Attribution-NoDerivatives 4.0 Internacional Attribution 3.0 Unported Universidad de Salamanca