Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00509785" target="_blank" >RIV/61388963:_____/19:00509785 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02214" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02214</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpclett.9b02214" target="_blank" >10.1021/acs.jpclett.9b02214</a>
Alternative languages
Result language
angličtina
Original language name
Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA16-16959S" target="_blank" >GA16-16959S: Theoretical Description of the Excited states of Covalently and Non-covalently Functionalized Graphenes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry Letters
ISSN
1948-7185
e-ISSN
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Volume of the periodical
10
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
5592-5597
UT code for WoS article
000487178900047
EID of the result in the Scopus database
2-s2.0-85072508434