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Interfacial Spin Manipulation of Nickel-Quinonoid Complex Adsorbed on Co(001) Substrate
Natl Inst Technol Karnataka, Dept Phys, Mangalore 575025, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-9069-2631
Natl Inst Technol Karnataka, Dept Phys, Mangalore 575025, India.ORCID iD: 0000-0002-6299-654X
2019 (English)In: MAGNETOCHEMISTRY, ISSN 2312-7481, Vol. 5, no 1, article id 2Article in journal (Refereed) Published
Abstract [en]

We studied the structural, electronic, and magnetic properties of a recently synthesized Ni(II)-quinonoid complex upon adsorption on a magnetic Co(001) substrate. Our density functional theory +U (DFT+U) calculations predict that the molecule undergoes a spin-state switching from low-spin S = 0 in the gas phase to high-spin S approximate to 1 when adsorbed on the Co(001) surface. A strong covalent interaction of the quinonoid rings and surface atoms leads to an increase of the Ni-O(N) bond lengths in the chemisorbed molecule that support the spin-state switching. Our DFT+U calculations show that the molecule is ferromagnetically coupled to the substrate. The Co surface-Ni center exchange mechanism was carefully investigated. We identified an indirect exchange interaction via the quinonoid ligands that stabilizes the molecule's spin moment in ferromagnetic alignment with the Co surface magnetization.

Place, publisher, year, edition, pages
2019. Vol. 5, no 1, article id 2
Keywords [en]
spin-state switching, interfacial spin-manipulation, DFT+U theory
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-392066DOI: 10.3390/magnetochemistry5010002ISI: 000477013300002OAI: oai:DiVA.org:uu-392066DiVA, id: diva2:1349438
Funder
Swedish Research Council, SB/FTP/PS-032/2014Knut and Alice Wallenberg Foundation, 2015.0060Available from: 2019-09-09 Created: 2019-09-09 Last updated: 2019-09-09Bibliographically approved

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