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- W2314493716 abstract "First-principles calculations have been performed to study the electronic and magnetic properties of metal phthalocyanine molecules (MPc, M = Mn, Fe, Cu) on an Fe(100) surface. All of the three MPc molecules prefer their central atom on the top site and orientation with the M–N1 bond along the ⟨110⟩ direction. Similar molecular distortions are observed among these molecules upon adsorption. The spin-resolved electronic structures reveal that the spin-polarized states of the central Mn and Fe atoms in MnPc and FePc are significantly changed due to their relatively strong interactions with the Fe atoms in the substrate, whereas the spin-polarized states of the central Cu atom in CuPc is only slightly varied. The ferromagnetic Fe substrate may induce a slight spin polarization of the Pc macrocycle. Negative spin polarization is obtained at around the Fermi level for all three of the adsorbed MPc molecules. Adsorption-induced charge transfers are analyzed according to the differential charge densities. The spin polarization is revealed to be dependent on the spatial symmetries of the unfilled d orbitals of each MPc molecule." @default.
- W2314493716 created "2016-06-24" @default.
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- W2314493716 creator A5054493382 @default.
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- W2314493716 date "2012-08-27" @default.
- W2314493716 modified "2023-10-16" @default.
- W2314493716 title "Electronic Structure and Spin Polarization of Metal (Mn, Fe, Cu) Phthalocyanines on an Fe(100) Surface by First-Principles Calculations" @default.
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- W2314493716 doi "https://doi.org/10.1021/jp304361n" @default.
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