4.6 Article

Calculated impact of ferromagnetic substrate on the spin crossover in a Fe(1,10-phenanthroline)2(NCS)2 molecule

Journal

PHYSICAL REVIEW B
Volume 93, Issue 18, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.184433

Keywords

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Funding

  1. HPC resources from GENCI-CINES [2014-gem1100]

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Spin crossover in the Fe(1,10-phenanthroline)(2)(NCS)(2) (Fephen) molecule adsorbed on ferromagnetic cobalt (001) and (111) surfaces as well as a gold (001) surface has been studied using the projector augmented wave method in conjunction with the density functional theory within the generalized gradient approximation, including a Hubbard interaction U at the iron site and a van der Waals weak interaction between the molecule and the surface. It is shown that the energy difference between the high-spin (HS) and the low-spin (LS) states and the energy barrier of Fephen/Co(111) are significantly reduced compared to those of the adsorbed molecule on Cu(001) and Au(001). This makes the switching of the molecule from the HS to the LS state much easier than when the molecule is adsorbed on a copper or gold substrate. It is also shown that an indirect exchange mechanism is responsible for the ferromagnetic coupling between the Fe center of Fephen and the cobalt substrate and that, in the LS state, the Fephen/Co interface remains magnetically active due to small induced magnetic moments in the NCS group and iron center. This magnetic coupling between the molecule and the substrate decreases in an oscillatory fashion as a function of the number of copper layers inserted between the molecule and the cobalt substrate, in a manner similar to that of the interlayer magnetic exchange coupling. Finally, scanning tunneling microscopy images at the Fermi level show that the separation between the phen lobes is larger in the HS state than in the LS state and the work functions of cobalt, gold, and copper substrates are strongly reduced upon adsorption of the Fephen molecule.

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