1. Ligand Influence on Local Magnetic Moments in Fe-Based Metal–Organic Networks
- Author
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Sylvain Clair, Roland Hayn, Manel Mabrouk, L. Giovanelli, Rafik Ben Chaabane, Adrien Savoyant, Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU), Laboratoire des Interfaces et Matériaux Avancés [Monastir] (LIMA), Faculté des Sciences de Monastir (FSM), and Université de Monastir - University of Monastir (UM)-Université de Monastir - University of Monastir (UM)
- Subjects
X-ray absorption spectroscopy ,Spin states ,Absorption spectroscopy ,Condensed matter physics ,Spintronics ,Magnetic moment ,Chemistry ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,General Energy ,Chemical physics ,Ab initio quantum chemistry methods ,Condensed Matter::Strongly Correlated Electrons ,Density functional theory ,[SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics ,[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] ,Physical and Theoretical Chemistry ,0210 nano-technology ,Multiplet - Abstract
International audience; Planar metal−organic networks are highly promising materials due to their modular nature and wide-ranging possible applications from spintronics up to biosensing. Spin state transitions connect local magnetic properties with structural modifications. In this paper, we report on ab initio calculations for two metal− organic planar networks, the Fe-phthalocyanine (Pc) polymer and its precursor material Fe-tetracyanobenzene (TCNB). The spin-polarized generalized gradient approximation to density functional theory with an explicit treatment of the Hubbard-U correction (SGGA+U) indicates a spin state transition between the well confirmed S = 1 state for Fe-Pc and a local, high-spin S = 2 state at the Fe site for Fe-TCNB. The high-spin state at the Fe site is confirmed by X-ray absorption spectroscopy (XAS) measurements of the Fe-TCNB network on the Au(111) substrate in connection with a multiplet analysis. We propose a possible spin state transition between Fe-TCNB and Fe-Pc by the on-surface synthesis of the latter compound. The ab initio results prove also a high chemical stability of the Fe-TCNB network, metallic and ferromagnetic behavior, as well as a partial screening of the Fe spin S = 2 by two antiparallel electrons on the ligand sites to a state with total spin of S = 1. All of this makes the Fe-TCNB network an interesting material for spintronics applications.
- Published
- 2017
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