TY - JOUR
T1 - Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation
AU - Shi, Baimei
AU - Nachtigallová, Dana
AU - Aquino, Adélia J.A.
AU - Machado, Francisco B.C.
AU - Lischka, Hans
N1 - Funding Information:
The authors are grateful for generous support by the School of Pharmaceutical Science and Technology, Tianjin University, Tianjin, China, including computer time on the SPST computer cluster Arran. D.N. acknowledges support from research project RVO (61388963) of the IOCB of the CAS and of the Czech Science Foundation (GA16-16959S). F.B.C.M. gratefully acknowledges the financial assistance of the Brazilian agencies Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) under Projects 307052/2016-8 and 404337/2016-3 and Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) under Project 2017/07707-3. F.B.C.M., A.J.A.A., and H.L. thank the FAPESP/Tianjin University SPRINT program (Project 2017/50157-4) for travel support. This work was supported by the Center for Integrated Nanotechnologies (Project C2013A0070), an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000).
Publisher Copyright:
Copyright © 2019 American Chemical Society.
PY - 2019/9/19
Y1 - 2019/9/19
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85072508434&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.9b02214
DO - 10.1021/acs.jpclett.9b02214
M3 - Article
C2 - 31479613
AN - SCOPUS:85072508434
VL - 10
SP - 5592
EP - 5597
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 18
ER -