FeCoCp₃ molecular magnets as spin filters
Abufager, Paula (Institut Català de Nanociència i Nanotecnologia)
Robles, Roberto (Institut Català de Nanociència i Nanotecnologia)
Lorente Palacios, Nicolás (Institut Català de Nanociència i Nanotecnologia)

Data:	2015
Resum:	Metallorganic molecules have been proposed as excellent spin filters in molecular spintronics because of the large spin polarization of their electronic structure. However, most of the studies involving spin transport have disregarded fundamental aspects such as the magnetic anisotropy of the molecule and the excitation of spin-flip processes during electron transport. Here, we study a molecule containing a Co and an Fe atom stacked between three cyclopentadienyl rings, which presents a large magnetic anisotropy and a S = 1. These figures are superior to other molecules with the same transition metal and improves the spin-filtering capacities of the molecule. Nonequilibrium Green's functions calculations based on density functional theory predict excellent spin-filtering properties both in tunnel and contact transport regimes. However, exciting the first magnetic state drastically reduces the current's spin polarization. Furthermore, a difference of temperature between electrodes leads to strong thermoelectric effects that also suppress spin polarization. Our study shows that in principle good molecular candidates for spintronics need to be confronted with inelastic and thermoelectric effects. (Graph Presented).
Drets:	Tots els drets reservats.
Llengua:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Matèria:	Cyclopentadienyl rings ; Electron transport ; Magnetic state ; Molecular candidates ; Molecular magnet ; Molecular spintronics ; Non-equilibrium Green's function ; Spin-flip process
Publicat a:	Journal of physical chemistry. C, Vol. 119, issue 22 (April 2015) , p. 12119-12129, ISSN 1932-7455

DOI: 10.1021/acs.jpcc.5b01839

Postprint 32 p, 2.3 MB

El registre apareix a les col·leccions:
Documents de recerca > Documents dels grups de recerca de la UAB > Centres i grups de recerca (producció científica) > Ciències > Institut Català de Nanociència i Nanotecnologia (ICN2)
Articles > Articles de recerca
Articles > Articles publicats