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Modifying the Magnetic Anisotropy of an Iron Porphyrin Molecule by an on-Surface Ring-Closure Reaction
Free Univ Berlin, Inst Expt Phys, Arnimallee 14, D-14195 Berlin, Germany;Minist Educ Brazil, CAPES Fdn, BR-70040020 Brasilia, DF, Brazil.
Inst Nano Sci & Technol, Phase 10,Sect 64, Mohali 160062, Punjab, India.ORCID iD: 0000-0001-6607-5484
Free Univ Berlin, Inst Expt Phys, Arnimallee 14, D-14195 Berlin, Germany.
Free Univ Berlin, Inst Expt Phys, Arnimallee 14, D-14195 Berlin, Germany.
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2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 23, p. 14547-14555Article in journal (Refereed) Published
Abstract [en]

The magnetic properties of adsorbed metalloporphyrin molecules can be altered or tuned by the substrate, additional axial ligands, or changes to the molecules' macrocycle. These modifications influence the electronic configuration of the fourfold-coordinated central metal ion that is responsible for the metalloporphyrins' magnetic properties. We report a substantial increase in the effective spin moment obtained from sum-rule analysis of X-ray magnetic circular dichroism for an iron metalloporphyrin molecule on Au(111) through its conversion from iron(II)-octaethylporphyrin to iron(II)-tetrabenzoporphyrin in a surface-assisted ring-closure ligand reaction. Density functional theory calculations with additional strong Coulomb correlation (DFT+U) show that the on-surface reaction alters the conformation of the molecule, increasing its planarity and the ion-surface distance. A spin-Hamiltonian fit of the magnetization as a function of field reveals a substantial increase in the intra-atomic magnetic dipole term (T-z) and a decrease in the magnitude of the easy-plane anisotropy upon ring closure. This consequence of the ring closure demonstrates how new magnetic properties can be obtained from on-surface reactions, resulting here in significant modifications to the magnetic anisotropy of the Fe ion, and sheds light onto the molecule-substrate interaction in these systems.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 23, p. 14547-14555
National Category
Theoretical Chemistry
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URN: urn:nbn:se:uu:diva-390210DOI: 10.1021/acs.jpcc.9b03126ISI: 000471834000049OAI: oai:DiVA.org:uu-390210DiVA, id: diva2:1341520
Funder
Swedish Research CouncilGerman Research Foundation (DFG), SFB 658Available from: 2019-08-09 Created: 2019-08-09 Last updated: 2019-08-09Bibliographically approved

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