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

Result code in 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>
Alternative codes found
RIV/61989592:15640/23:73623074
Result on the web
<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>

Result language
angličtina
Original language name
Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/GX20-13692X" target="_blank" >GX20-13692X: 1D molecular chains on surfaces</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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