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DC Field | Value | Language |
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dc.contributor.author | Reddy | |
dc.contributor.author | IR;, Oppeneer | |
dc.contributor.author | PM;, Tarafder | |
dc.contributor.author | K | |
dc.date.accessioned | 2020-03-31T08:35:31Z | - |
dc.date.available | 2020-03-31T08:35:31Z | - |
dc.date.issued | 2019 | |
dc.identifier.citation | MAGNETOCHEMISTRY, 2019, Vol.5, 1, pp.- | en_US |
dc.identifier.uri | http://idr.nitk.ac.in/jspui/handle/123456789/11739 | - |
dc.description.abstract | 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. | en_US |
dc.title | Interfacial Spin Manipulation of Nickel-Quinonoid Complex Adsorbed on Co(001) Substrate | en_US |
dc.type | Article | en_US |
Appears in Collections: | 1. Journal Articles |
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