Analyzing trade-off issues in synthesis of magnetic polymer compounds through theoretical investigation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F24%3A00587075" target="_blank" >RIV/61389013:_____/24:00587075 - isvavai.cz</a>

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0304885324005663?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0304885324005663?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2024.172275" target="_blank" >10.1016/j.jmmm.2024.172275</a>

Result language

angličtina

Original language name

Analyzing trade-off issues in synthesis of magnetic polymer compounds through theoretical investigation

Original language description

Incorporating magnetic species, magnetic functional groups or additives, into polymer hosts is an effective method for synthesizing magnetic polymers. Polymers can gain magnetic moments not solely through magnetic coupling but also via the induction of Coulombic excitation. Attachment of the magnetic side-groups to the polymer backbone increases orbital localization in repeat units. This will bring two competing effects. The orbital localization will increase the intra-site Coulomb interaction, which increases magnetic moments in repeat units. Oppositely, the orbital localization also increases the energy splitting between orbitals on the polymer backbone and on side-groups, suppressing thus the magnetic moments of repeat units. However, a preference for low-spin states in the polymer units emerges when a substantial split in orbital energy occurs due to a strong coupling, consequently suppressing the magnetic moment. On the contrary, a minimal split in orbital energy within the polymer units can readily induce a high-spin state and generate a magnetic moment. However, in such cases, the Coulomb interaction triggered by the interconnected magnetic moieties might be too weak to produce a magnetic moment in the polymer. To explore this trade-off, we have proposed a theoretical two-level model aimed at elucidating the decision-making process of experimentalists during the synthesis of magnetic polymers. We also found that the dimerization of the polymer backbone together with the phonon dependence of spin–spin interaction between near-neighbor repeat units increases magnetic moments. As the magnetic responses arising from Coulombic interactions in polymers are intricately linked to carrier density, properties of the magnetic polymers acting as an active layer of a field-effect transistor can be tuned by the gate field, which controls the charge carrier density in the transistor transport channel.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10404 - Polymer science

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

1873-4766

Volume of the periodical

603

Issue of the periodical within the volume

1 August

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

7

Pages from-to

172275

UT code for WoS article

001325675300001

EID of the result in the Scopus database

2-s2.0-85196318573