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Title: H-Mediated magnetic interactions between layers in a 2D Mn-II-dicyanamide polymer: neutron diffraction, DFT, and quantum Monte Carlo calculations
Author: Gillon, Beatrice
Hammerschmied, Albert
Gukasov, Arsen
Cousson, Alain
Cauchy, Thomas
Ruiz Sabín, Eliseo
Schlueter, John A.
Manson, Jamie L.
Keywords: Lligands
Estructura cristal·lina (Sòlids)
Teoria del funcional de densitat
Propietats magnètiques
Metalls de transició
Layer structure (Solids)
Density functionals
Magnetic properties
Transition metals
Issue Date: 31-Jan-2018
Publisher: Wiley-VCH
Abstract: We report neutron-diffraction investigations of the quasi-2D Mn-II(dca)(2)(pym)(H2O) (pym = N2C4H4) compound, where high-spin Mn-II ions are bridged by dicyanamide anions, [N(CN)(2)](-) (herein abbreviated dca). Inside the layers, Mn2+ ions are connected by single or double dca bridges. The magnetic phase diagram was established by neutron diffraction on a single crystal. In the low-field phase, the Mn-II ions are antiferromagnetically ordered in the layers, with moments nearly parallel to the c axis, and the layers are antiferromagnetically coupled. The spin-flop phase corresponds to ferromagnetic coupling between the antiferromagnetic layers, in which the Mn-II moments are nearly perpendicular to the c axis. The induced spin-density distribution in the paramagnetic phase, determined by polarized neutron diffraction, visualizes the superexchange pathways through the dca ligands within the layers and through H bonding between neighboring layers. The theoretical spin density obtained by bidimensional periodic DFT calculations is compared with the experimental results. Furthermore, quantum Monte Carlo simulations have been performed to compare the DFT results with experimental susceptibility measurements.
Note: Versió postprint del document publicat a:
It is part of: European Journal of Inorganic Chemistry, 2018, num. 3-4, p. 278-288
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ISSN: 1434-1948
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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