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- W2277678424 abstract "Controlled spin-state switching in small molecules is of great interest for recent molecular spintronic and spin-caloritronic applications. The 3d transition metal incorporated porphyrin molecules with stable paramagnetic states are one of the most explored classes of molecules for this purpose where adsorption and desorption of small gaseous molecules (e.g., CO, NO, O2) on the transition metal center show efficient control over the spin states of metalloporphyrins. However, in the present study, using on-site Coulomb interaction incorporated density functional theory (DFT + U), we demonstrate reversible spin-state switching of NO-adsorbed manganese porphyrin (MnP) on top of a gold (111) surface by inducing conformational change in the molecular geometry. In this approach, mechanical manipulation by a scanning tunneling microscope (STM) tip can reversibly interchange the binding mode of the Mn–NO bond between ground-state linear and metastable bent conformations. And this modification leads to spin-state ..." @default.
- W2277678424 created "2016-06-24" @default.
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- W2277678424 date "2016-02-15" @default.
- W2277678424 modified "2023-09-27" @default.
- W2277678424 title "Spin-State Switching of Manganese Porphyrin by Conformational Modification" @default.
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- W2277678424 doi "https://doi.org/10.1021/acs.jpcc.5b11227" @default.
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