Deciphering Electronic and Structural Effects in Copper Corrole/Graphene Hybrids**
Date
Authors
SANHUEZA FRIGOLETT, JUAN MANUEL
Wrighton-Araneda, Kerry
Cortés-Arriagada, Diego
Dreyse, Paulina A.
Pascal, Simon
Canard, Gabriel
Sanhueza, Luís Manuel
Wrighton-Araneda, Kerry
Cortés-Arriagada, Diego
Dreyse, Paulina A.
Pascal, Simon
Canard, Gabriel
Sanhueza, Luís Manuel
Authors
Date
Datos de publicación:
10.1002/chem.202203175
Keywords
Adsorption - Corroles - Dft Calculations - Magnetism - Surface Science - Copper Compounds - Hybrid Materials - Hybrid Systems - Spin Polarization - Corroles - Dft Calculation - Electronic Effects - Hybrids Material - Magnetic Response - Material-based - Noncovalent - Spin Transfer - Structural Effect - Surface Science - Graphene
Collections
Abstract
Non-covalent hybrid materials based on graphene and A<inf>3</inf>-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. © 2023 Elsevier B.V., All rights reserved.
Description
Keywords
Adsorption , Corroles , Dft Calculations , Magnetism , Surface Science , Copper Compounds , Hybrid Materials , Hybrid Systems , Spin Polarization , Corroles , Dft Calculation , Electronic Effects , Hybrids Material , Magnetic Response , Material-based , Noncovalent , Spin Transfer , Structural Effect , Surface Science , Graphene
Citation
10.1002/chem.202203175