Artículo

Faraggi, M.N.; Golovach, V.N.; Stepanow, S.; Tseng, T.-C.; Abdurakhmanova, N.; Kley, C.S.; Langner, A.; Sessi, V.; Kern, K.; Arnau, A. "Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks" (2015) Journal of Physical Chemistry C. 119(1):547-555
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Abstract:

Magnetization curves of two rectangular metal-organic coordination networks formed by the organic ligand TCNQ (7,7,8,8-tetracyanoquinodimethane) and two different (Mn and Ni) 3d transition metal atoms [M(3d)] show marked differences that are explained using first-principles density functional theory and model calculations. We find that the existence of a weakly dispersive hybrid band with M(3d) and TCNQ character crossing the Fermi level is determinant for the appearance of ferromagnetic coupling between metal centers, as it is the case of the metallic system Ni-TCNQ but not of the insulating system Mn-TCNQ. The spin magnetic moment localized at the Ni atoms induces a significant spin polarization in the organic molecule; the corresponding spin density being delocalized along the whole system. The exchange interaction between localized spins at Ni centers and the itinerant spin density is ferromagnetic. On the basis of two different model Hamiltonians, we estimate the strength of exchange couplings between magnetic atoms for both Ni- and Mn-TCNQ networks that results in weak ferromagnetic and very weak antiferromagnetic correlations for Ni- and Mn-TCNQ networks, respectively. © 2014 American Chemical Society.

Registro:

Documento: Artículo
Título:Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks
Autor:Faraggi, M.N.; Golovach, V.N.; Stepanow, S.; Tseng, T.-C.; Abdurakhmanova, N.; Kley, C.S.; Langner, A.; Sessi, V.; Kern, K.; Arnau, A.
Filiación:Donostia International Physics Center (DIPC), P. de Manuel Lardizabal 4, San Sebastián, E-20018, Spain
Instituto de Astronomia y Física del Espacio, CONICET, Buenos Aires, C1428ZAA, Argentina
Departamento de Física de Materiales, Facultad de Ciencias Químicas, Universidad del País Vasco, Apdo. 1072, San Sebastián, E-20080, Spain
Centro de Física de Materiales CFM, Materials Physics Center MPC, Centro Mixto CSIC-UPV/EHU, P. de Manuel Lardizabal 5, San Sebastián, E-20018, Spain
IKERBASQUE, Basque Foundation for Science, Bilbao, E-48011, Spain
Department of Materials, ETH Zürich, Ho°nggerbergring 64, Zürich, 8093, Switzerland
Max Planck Institute for Solid State Research, Heisenbergstrasse 1, Stuttgart, 70569, Germany
European Synchrotron Radiation Facility, BP 220, Grenoble, 38043, France
Institut de Physique de la Matière Condensée, École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland
Palabras clave:Antiferromagnetism; Atoms; Calculations; Ferromagnetic materials; Ferromagnetism; Magnetic couplings; Magnetic moments; Manganese; Metals; Nickel; Organometallics; Spin polarization; Transition metals; 3d transition metals; Antiferro-magnetic interactions; Antiferromagnetic correlations; Ferromagnetic coupling; First-principles density functional theory; Magnetization curves; Metal organic coordination; Spin magnetic moments; Density functional theory
Año:2015
Volumen:119
Número:1
Página de inicio:547
Página de fin:555
DOI: http://dx.doi.org/10.1021/jp512019w
Título revista:Journal of Physical Chemistry C
Título revista abreviado:J. Phys. Chem. C
ISSN:19327447
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v119_n1_p547_Faraggi

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Citas:

---------- APA ----------
Faraggi, M.N., Golovach, V.N., Stepanow, S., Tseng, T.-C., Abdurakhmanova, N., Kley, C.S., Langner, A.,..., Arnau, A. (2015) . Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks. Journal of Physical Chemistry C, 119(1), 547-555.
http://dx.doi.org/10.1021/jp512019w
---------- CHICAGO ----------
Faraggi, M.N., Golovach, V.N., Stepanow, S., Tseng, T.-C., Abdurakhmanova, N., Kley, C.S., et al. "Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks" . Journal of Physical Chemistry C 119, no. 1 (2015) : 547-555.
http://dx.doi.org/10.1021/jp512019w
---------- MLA ----------
Faraggi, M.N., Golovach, V.N., Stepanow, S., Tseng, T.-C., Abdurakhmanova, N., Kley, C.S., et al. "Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks" . Journal of Physical Chemistry C, vol. 119, no. 1, 2015, pp. 547-555.
http://dx.doi.org/10.1021/jp512019w
---------- VANCOUVER ----------
Faraggi, M.N., Golovach, V.N., Stepanow, S., Tseng, T.-C., Abdurakhmanova, N., Kley, C.S., et al. Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks. J. Phys. Chem. C. 2015;119(1):547-555.
http://dx.doi.org/10.1021/jp512019w