http://www.cnr.it/ontology/cnr/individuo/prodotto/ID181168
Density-functional study of the Cr-8 antiferromagnetic ring (Articolo in rivista)
- Type
- Label
- Density-functional study of the Cr-8 antiferromagnetic ring (Articolo in rivista) (literal)
- Anno
- 2006-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1103/PhysRevB.73.184431 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Bellini V.; Olivieri A.; F. Manghi (literal)
- Pagina inizio
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- INFM-National Research Center on nanoStructures and bioSystems at Surfaces (S3) and Dipartimento di Fisica,
Università di Modena e Reggio Emilia, Via Campi 213/A, I-41100 Modena, Italy (literal)
- Titolo
- Density-functional study of the Cr-8 antiferromagnetic ring (literal)
- Abstract
- We present the results of an ab initio characterization of the electronic and magnetic properties of the Cr-8 molecular ring. The original molecule with formula [Cr(8)F(8)Piv(16)](HPiv=pivalic acid, trimethyl acetic acid) has been approximated by replacing the disordered methyl groups by H atoms, obtaining de facto the formula [Cr8F8(O2CH)(16)]. We find in agreement with experiments that the Cr atoms attain a local spin moment of 3/2, and that the preferred arrangement of Cr atoms in the ground state is antiferromagnetic. By the total energy difference we calculate the value of the isotropic Heisenberg exchange parameter and we show that only after the inclusion of on-site correlation effects in the Cr d orbitals the value deduced by specific heat and torque measurements is recovered. (literal)
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