Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

0509785 - ÚOCHB 2020 RIV US eng J - Článek v odborném periodiku
Shi, B. - Nachtigallová, Dana - Aquino, A. J. A. - Machado, F. B. C. - Lischka, H.
Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation.
Journal of Physical Chemistry Letters. Roč. 10, č. 18 (2019), s. 5592-5597. ISSN 1948-7185
Grant CEP: GA ČR(CZ) GA16-16959S
Institucionální podpora: RVO:61388963
Klíčová slova: graphene quantum dots * density functional theory * carbon dots
Obor OECD: Physical chemistry
Impakt faktor: 6.710, rok: 2019
Způsob publikování: Omezený přístup
https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02214

Emission spectra of paradigmatic single-sheet polycyclic aromatic hydrocarbons (PAHs), pyrene, circum-1-pyrene, coronene, circum-1-coronene, and circum-2-coronene and Stokes shifts were computed and compared with previously calculated comparable data for relaxed excimer structures using the SOS-ADC(2), TD-B3LYP, and TD-CAM-B3LYP methods with multireference DFT/MRCI data as the benchmark. Vertical emission transitions and Stokes shifts were extrapolated to infinite PAH size. Comparison of Stokes shifts computed from theoretical monomer and dimer data confirms assumptions that relaxed excimers are responsible for the unusually large Stokes shifts in carbon dots observed in experimental investigations.
Trvalý link: http://hdl.handle.net/11104/0300417