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• W2788492065 abstract "A clear insight into the electrical manipulation of molecular spins at interface is crucial to the design of molecule-based spintronic devices. Here we report on the electrically driven spin transition in manganocene physisorbed on a metallic surface in two different adsorption configurations predicted by ab initio techniques, including a Hubbard-U correction at the manganese site and accounting for the long-range van der Waals interactions. We show that the application of an electric field at the interface induces a high-spin to low-spin transition in the flat-lying manganocene, while it could hardly alter the high-spin ground state of the standing-up molecule. This phenomenon cannot be explained by either the molecule-metal charge transfer or the local electron correlation effects. We demonstrate a linear dependence of the intra-molecular spin-state splitting on the energy difference between crystal-field splitting and on-site Coulomb repulsion. After considering the molecule-surface binding energy shifts upon spin transition, we reproduce the obtained spin-state energetics. We find that the configuration-dependent responses of the spin-transition originate from the binding energy shifts instead of the variation of the local ligand field. Through these analyses, we obtain an intuitive understanding of the effects of molecule-surface contact on spin-crossover under electrical bias." @default.
• W2788492065 created "2018-03-06" @default.
• W2788492065 creator A5033155840 @default.
• W2788492065 date "2018-01-28" @default.
• W2788492065 modified "2023-10-03" @default.
• W2788492065 title "Driving spin transition at interface: Role of adsorption configurations" @default.
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• W2788492065 doi "https://doi.org/10.1063/1.5007739" @default.
• W2788492065 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29390826" @default.
• W2788492065 hasPublicationYear "2018" @default.
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