Deciphering Electronic and Structural Effects in Copper Corrole/Graphene Hybrids

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datacite.alternateIdentifier.citationCHEMISTRY-A EUROPEAN JOURNAL,Vol.29,,2023
datacite.alternateIdentifier.doi10.1002/chem.202203175
datacite.creatorWrighton Araneda, Kerry
datacite.creatorCortes Arriagada, Diego
datacite.creatorDreyse, Paulina
datacite.creatorPascal, Simon
datacite.creatorCanard, Gabriel
datacite.creatorSanhueza, Luis
datacite.date2023
datacite.subject.englishadsorption
datacite.subject.englishcorroles
datacite.subject.englishDFT calculations
datacite.subject.englishmagnetism
datacite.subject.englishsurface science
datacite.titleDeciphering Electronic and Structural Effects in Copper Corrole/Graphene Hybrids
dc.date.accessioned2023-06-08T15:48:15Z
dc.date.available2023-06-08T15:48:15Z
dc.description.abstractNon-covalent hybrid materials based on graphene and A(3)-type copper corrole complexes were computationally investigated. The corroles complexes contain strong electron-withdrawing fluorinated substituents at the meso positions. Our results show that the non-innocent character of corrole moiety modulates the structural, electronic, and magnetic properties once the hybrid systems are held. The graphene-corrole hybrids displayed outstanding stability via the interplay of dispersion and electrostatic driving forces, while graphene act as an electron reservoir. The hybrid structures exposed an intriguing magneto-chemical performance, compared to the isolated counterparts, that evidenced how structural and electronic effects contributed to the magnetic response for both ferromagnetic and antiferromagnetic cases. Directional spin polarization and spin transfer from the corrole to the graphene surface participate in the amplification. Finally, there are relations between the spin transfer, the magnetic response, and the copper distorted ligand field, offering exciting hints about modulating the magnetic response. Therefore, this work shows that copper corroles emerged as versatile building blocks for graphene hybrid materials, especially in applications requiring a magnetic response.
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/5309
dc.language.isoen
dc.publisherWILEY-V C H VERLAG GMBH
dc.sourceCHEMISTRY-A EUROPEAN JOURNAL
oaire.resourceTypeArticle
uct.indizacionSCI
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