Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | KABALAN, Lara | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DESPLANCHES, Cédric | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | LÉTARD, Jean-François | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | ZAKHOUR, M. | |
| dc.date.issued | 2008 | |
| dc.identifier.issn | 0301-0104 | |
| dc.description.abstractEn | A study at both the molecular and extended solid levels in the framework of DFT is carried out for KM[Cr(CN)6] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states, i.e., antiferromagnetic for M = V with J = 296.5 cm1 and ferromagnetic for M = Ni with J = +40.5 cm1. From solid state computations the same ground states and J magnitudes are confirmed from energy differences. Furthermore, an analysis of the site projected density of states and of the chemical bonding is developed in which the cyanide ion linkage is analyzed addressing some isomerism aspects. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | DFT | |
| dc.subject.en | Exchange parameters | |
| dc.subject.en | Ferromagnets | |
| dc.subject.en | Antiferromagnets | |
| dc.subject.en | ASW | |
| dc.subject.en | Gaussian and VASP methods | |
| dc.subject.en | IR Raman | |
| dc.title.en | Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.chemphys.2008.05.014 | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.identifier.arxiv | 0802.3619 | |
| bordeaux.journal | Chemical Physics | |
| bordeaux.page | 85-91 | |
| bordeaux.volume | 352 | |
| bordeaux.issue | 1-3 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00322473 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00322473v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics&rft.date=2008&rft.volume=352&rft.issue=1-3&rft.spage=85-91&rft.epage=85-91&rft.eissn=0301-0104&rft.issn=0301-0104&rft.au=KABALAN,%20Lara&MATAR,%20Samir%20F.&DESPLANCHES,%20C%C3%A9dric&L%C3%89TARD,%20Jean-Fran%C3%A7ois&ZAKHOUR,%20M.&rft.genre=article |
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