Communication of molecular fluorophores with other photoluminescence centres in carbon dots

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F23%3A10252580" target="_blank" >RIV/61989100:27740/23:10252580 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15640/23:73620105

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlelanding/2023/NR/D2NR05114A" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2023/NR/D2NR05114A</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d2nr05114a" target="_blank" >10.1039/d2nr05114a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Communication of molecular fluorophores with other photoluminescence centres in carbon dots

Popis výsledku v původním jazyce

The establishment of structure-photoluminescence (PL) relationships remains an ultimate challenge in the field of carbon dots (CDs). It is now commonly understood that various structural domains may evolve during the preparation of CDs; nonetheless, we are still far from capturing the specific features that determine the overall PL of CDs. Although the core, surface and molecular states are usually considered the three main sources of PL, it is not known to which extent they interact and/or affect one another. Expectedly, the communication between the different PL centres depends on the mutual arrangement and the type of linking. To gain insights into such a communication, time-dependent density functional theory (TD-DFT) calculations were performed for several (N-doped/O-functionalized) polyaromatic hydrocarbons (PAHs) as representative models for the core/surfaces PL states and the prototypical molecular fluorophore (MF) 5-oxo-1,2,3,5-tetrahydroimidazo-[1,2-alpha]-pyridine-7-carboxylic acid (IPCA), considering different interaction modes, namely hydrogen bonded and stacked complexes as well as covalently bonded and fused structures. Our results revealed that each of the studied arrangements in some way supported the communication between the PL centres. The deactivation pathways typically involve multiple charge and energy transfer events that can promote the formation of charge separated states and/or lead to the activation of other PL centres in CDs. Depending on the arrangement, the doping pattern and surface functionalization, both the CD core and the MF can act as an electron donor or acceptor, which could help to design CDs with desirable hole-electron surface/core characteristics.

Název v anglickém jazyce

Communication of molecular fluorophores with other photoluminescence centres in carbon dots

Popis výsledku anglicky

The establishment of structure-photoluminescence (PL) relationships remains an ultimate challenge in the field of carbon dots (CDs). It is now commonly understood that various structural domains may evolve during the preparation of CDs; nonetheless, we are still far from capturing the specific features that determine the overall PL of CDs. Although the core, surface and molecular states are usually considered the three main sources of PL, it is not known to which extent they interact and/or affect one another. Expectedly, the communication between the different PL centres depends on the mutual arrangement and the type of linking. To gain insights into such a communication, time-dependent density functional theory (TD-DFT) calculations were performed for several (N-doped/O-functionalized) polyaromatic hydrocarbons (PAHs) as representative models for the core/surfaces PL states and the prototypical molecular fluorophore (MF) 5-oxo-1,2,3,5-tetrahydroimidazo-[1,2-alpha]-pyridine-7-carboxylic acid (IPCA), considering different interaction modes, namely hydrogen bonded and stacked complexes as well as covalently bonded and fused structures. Our results revealed that each of the studied arrangements in some way supported the communication between the PL centres. The deactivation pathways typically involve multiple charge and energy transfer events that can promote the formation of charge separated states and/or lead to the activation of other PL centres in CDs. Depending on the arrangement, the doping pattern and surface functionalization, both the CD core and the MF can act as an electron donor or acceptor, which could help to design CDs with desirable hole-electron surface/core characteristics.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

<a href="/cs/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologie pro budoucnost</a><br>

Návaznosti

—

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Nanoscale

ISSN

2040-3364

e-ISSN

2040-3372

Svazek periodika

15

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

4022-4032

Kód UT WoS článku

000924161300001

EID výsledku v databázi Scopus

2-s2.0-85147814548