Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/137033
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Faraggi, Marisa N. | - |
dc.contributor.author | Golovach, V. N. | - |
dc.contributor.author | Stepanow, Sebastian | - |
dc.contributor.author | Sessi, V. | - |
dc.contributor.author | Kern, Klaus | - |
dc.contributor.author | Arnau, Andrés | - |
dc.date.accessioned | 2016-09-20T10:33:39Z | - |
dc.date.available | 2016-09-20T10:33:39Z | - |
dc.date.issued | 2014 | - |
dc.identifier | doi: 10.1021/jp512019w | - |
dc.identifier | e-issn: 1932-7455 | - |
dc.identifier | issn: 1932-7447 | - |
dc.identifier.citation | Journal of Physical Chemistry C 119(1): 547-555 (2014) | - |
dc.identifier.uri | http://hdl.handle.net/10261/137033 | - |
dc.description | arXiv:1412.6898v1.-- et al. | - |
dc.description.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. | - |
dc.description.sponsorship | M.N.F. and A.A. thank MINECO (grant number FIS2010-19609-C02-01) and Eusko Jaurlaritza-UPV/EHU (grant number IT-756-13) for financial support and DIPC for providing us with computational resources of its Computer Center. V.N.G. was supported by the Spanish Ministry of Economy and Competitiveness under Project No. FIS2011-28851-C02-02. W | - |
dc.publisher | American Chemical Society | - |
dc.relation.isversionof | Preprint | - |
dc.rights | openAccess | - |
dc.title | Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/jp512019w | - |
dc.relation.publisherversion | http://dx.doi.org/10.1021/jp512019w | - |
dc.date.updated | 2016-09-20T10:33:40Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Donostia International Physics Center | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Universidad del País Vasco | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
Aparece en las colecciones: | (CFM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
ModelingFerroAntiferro.pdf | 804,43 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
22
checked on 24-mar-2024
WEB OF SCIENCETM
Citations
21
checked on 26-feb-2024
Page view(s)
247
checked on 28-mar-2024
Download(s)
220
checked on 28-mar-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.