Theoretical study of the exchange coupling in a Ni12 single-molecule magnet

Venegas-Yazigi, D; Ruiz, E; Álvarez, S.; Cano, J

Keywords: state, density, distribution, susceptibility, spin, scattering, nature, nickel, interaction, exchange, correlation, probability, function, neutron, magnetic, ferromagnetic, magnets, Materials, ground, Magnetostructural

Abstract

The exchange interactions in a Ni12 complex have been studied by using theoretical methods based on density functional theory. The calculated J values reproduce correctly the S = 12 ground state of this system found experimentally and indicate the presence of three different exchange interaction pathways, in agreement with previous inelastic neutron scattering experiments. The three interactions are ferromagnetic, one of them corresponding to a second-neighbor interaction through a syn-anti acetato ligand. A magnetostructural correlation was found for such coupling, confirming the ferromagnetic nature of such an interaction. Our results are in excellent agreement with two new fittings of the experimental magnetic susceptibility data. The spin density distribution of the Ni12 complex is also reported and discussed. © The Royal Society of Chemistry 2006.

Más información

Título según SCOPUS: Theoretical study of the exchange coupling in a Ni12 single-molecule magnet
Título de la Revista: DALTON TRANSACTIONS
Número: 22
Editorial: ROYAL SOC CHEMISTRY
Fecha de publicación: 2006
Página de inicio: 2643
Página final: 2646
Idioma: eng
URL: http://www.scopus.com/inward/record.url?eid=2-s2.0-33745651856&partnerID=q2rCbXpz
DOI:

10.1039/b517186e

Notas: SCOPUS