Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10247662" target="_blank" >RIV/61989100:27740/21:10247662 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15640/21:73607237

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02243" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02243</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.1c02243" target="_blank" >10.1021/acs.jpcc.1c02243</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots

Popis výsledku v původním jazyce

Carbon dots (CDs) are intensively studied nanomaterials with many potential applications stemming from their bright photoluminescence (PL), stability, biocompatibility, and other attractive features. However, the mechanisms of PL in CDs are not fully resolved. The intense excitation-independent PL component of CDs has been attributed to molecular fluorophores (MFs), which may be surface-bound or embedded in the CD matrix. We used a hybrid quantum mechanical/molecular mechanical method with electrostatic embedding to decipher the origins of PL in CD structures containing embedded molecules of the prototypical MF 5-oxo-1,2,3,5-tetrahydroimidazo-[1,2-alpha]-pyridine-7-carboxylic acid, IPCA. The environment of the MF and the nature of its embedding were found to significantly affect its PL intensity and excitation-emission Stokes shifts, and the predicted PL signals were generally consistent with the experiment. The good agreement between the calculated and experimental excitation-emission maps of these MF-embedded CD systems indicates that MFs are the main source of broad excitation-independent emission in CDs.

Název v anglickém jazyce

Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots

Popis výsledku anglicky

Carbon dots (CDs) are intensively studied nanomaterials with many potential applications stemming from their bright photoluminescence (PL), stability, biocompatibility, and other attractive features. However, the mechanisms of PL in CDs are not fully resolved. The intense excitation-independent PL component of CDs has been attributed to molecular fluorophores (MFs), which may be surface-bound or embedded in the CD matrix. We used a hybrid quantum mechanical/molecular mechanical method with electrostatic embedding to decipher the origins of PL in CD structures containing embedded molecules of the prototypical MF 5-oxo-1,2,3,5-tetrahydroimidazo-[1,2-alpha]-pyridine-7-carboxylic acid, IPCA. The environment of the MF and the nature of its embedding were found to significantly affect its PL intensity and excitation-emission Stokes shifts, and the predicted PL signals were generally consistent with the experiment. The good agreement between the calculated and experimental excitation-emission maps of these MF-embedded CD systems indicates that MFs are the main source of broad excitation-independent emission in CDs.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

125

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

12140-12148

Kód UT WoS článku

000662197000031

EID výsledku v databázi Scopus

2-s2.0-85108454436