Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks
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...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_19327447_v119_n1_p547_Faraggi |
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todo:paper_19327447_v119_n1_p547_Faraggi2023-10-03T16:36:00Z Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks Faraggi, M.N. Golovach, V.N. Stepanow, S. Tseng, T.-C. Abdurakhmanova, N. Kley, C.S. Langner, A. Sessi, V. Kern, K. Arnau, A. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_19327447_v119_n1_p547_Faraggi |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Faraggi, M.N. Golovach, V.N. Stepanow, S. Tseng, T.-C. Abdurakhmanova, N. Kley, C.S. Langner, A. Sessi, V. Kern, K. Arnau, A. |
| author_facet |
Faraggi, M.N. Golovach, V.N. Stepanow, S. Tseng, T.-C. Abdurakhmanova, N. Kley, C.S. Langner, A. Sessi, V. Kern, K. Arnau, A. |
| author_sort |
Faraggi, M.N. |
| title |
Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks |
| title_short |
Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks |
| title_full |
Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks |
| title_fullStr |
Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks |
| title_full_unstemmed |
Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks |
| title_sort |
modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks |
| url |
http://hdl.handle.net/20.500.12110/paper_19327447_v119_n1_p547_Faraggi |
| work_keys_str_mv |
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| _version_ |
1807318772609974272 |