Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00570931" target="_blank" >RIV/68378271:_____/23:00570931 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15640/23:73623074

Výsledek na webu

<a href="https://doi.org/10.1021/jacs.2c11431" target="_blank" >https://doi.org/10.1021/jacs.2c11431</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jacs.2c11431" target="_blank" >10.1021/jacs.2c11431</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition

Popis výsledku v původním jazyce

The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin−orbit coupling than that of transition metal atoms and larger spin delocalization, which are of potential relevance for future spintronics and quantum technologies. A key parameter in magnetic materials is the magnetic exchange coupling (MEC) between unpaired spins, which should be large enough to allow device operation at practical temperatures. In this work, we theoretically and experimentally explore three distinct families of nanographenes (NGs) (A, B, and C) featuring majority zigzag peripheries. Through many-body calculations, we identify a transition from a closed-shell ground state to an openshell ground state upon an increase of the molecular size. Our predictions indicate that the largest MEC for open-shell NGs occurs in proximity to the transition between closed-shell and openshell states.

Název v anglickém jazyce

Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition

Popis výsledku anglicky

The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin−orbit coupling than that of transition metal atoms and larger spin delocalization, which are of potential relevance for future spintronics and quantum technologies. A key parameter in magnetic materials is the magnetic exchange coupling (MEC) between unpaired spins, which should be large enough to allow device operation at practical temperatures. In this work, we theoretically and experimentally explore three distinct families of nanographenes (NGs) (A, B, and C) featuring majority zigzag peripheries. Through many-body calculations, we identify a transition from a closed-shell ground state to an openshell ground state upon an increase of the molecular size. Our predictions indicate that the largest MEC for open-shell NGs occurs in proximity to the transition between closed-shell and openshell states.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GX20-13692X" target="_blank" >GX20-13692X: 1D molekulární řetízky na površích</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

1520-5126

Svazek periodika

145

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

2968-2974

Kód UT WoS článku

000926511000001

EID výsledku v databázi Scopus

2-s2.0-85147097521