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Article Dans Une Revue Journal of Physical Chemistry C Année : 2024

Magnetic Signature in Graphene Using Adsorbed Metal–Organic Networks

Résumé

The interaction of a 2D metal-organic network (MON) stacked on graphene has been studied with the help of first-principles density functional theory (DFT) and DFT+U calculations. By varying the length of a polyphenyl-dicarbonitrile linker, we have evaluated the influence of the metal-metal distance on the electronic and magnetic properties of the MON complexes. Although MON composed of small molecules shows a moderately stable ferromagnetic phase, this magnetic order drops with the size of the complex. After the adsorption of MON on graphene, this last becomes n-doped due to an important charge transfer that improves with the molecular unit size. The MON-graphene interaction contributes to drastically reduce the overall stability of any magnetic order, but the local charge transfer remains strongly spin-polarized-dependent. Hence, the adsorption of magnetic MON on graphene leads to the modification of the electronic and magnetic properties of graphene, mostly in a closed proximity region to the active metal atoms of the MON. Spin-polarized scanning tunneling microscopy simulations reveal a magnetic signature in graphene that originates from its interaction with the MONs and that could be experimentally observed.
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Dates et versions

hal-04410258 , version 1 (22-01-2024)

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Alain Rochefort, Khalid N Anindya, Xavier Bouju, Adam H Denawi. Magnetic Signature in Graphene Using Adsorbed Metal–Organic Networks. Journal of Physical Chemistry C, 2024, 128 (2), pp.919-926. ⟨10.1021/acs.jpcc.3c06657⟩. ⟨hal-04410258⟩
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