Journal ArticleDOI
Magnetic structure of the large-spin Mn10 and Mn19 complexes: a theoretical complement to an experimental milestone.
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TLDR
The electronic structure of two complex magnetic molecular systems, Mn 10 and Mn 19, is characterized by means of a computational study based on density functional theory and involves two kinds of ferromagnetic coupling.Abstract:
High-spin molecules have been proposed as candidates for the storage of information at the molecular level. The electronic structure of two complex magnetic molecular systems, Mn10 and Mn19, is characterized by means of a computational study based on density functional theory. All the exchange interactions in the recently reported Mn19 complex with the highest known spin value of 83/2, and in its highly symmetric Mn10 parent compound, are ferromagnetic. In these complexes, there are two kinds of ferromagnetic coupling: the first one corresponds to MnII−MnIII interactions through a double μ2-alkoxo-μ4-oxo bridge where the high coordination number of the MnII cations results in long MnII−O bond distances, while the second one involves MnIII−MnIII interactions through μ2-alkoxo-μ3-η1:η1:η1 azido bridging ligands with long MnIII−N distances due to a Jahn−Teller effect.read more
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Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
TL;DR: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians Jean Paul Malrieu, Rosa Caballol, Carmen J. Calzado, Coen de Graaf, and Nathalie Guiheŕy.
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A [Mn18Dy] SMM resulting from the targeted replacement of the central MnII in the S = 83/2 [Mn19]-aggregate with DyIII
Ayuk M. Ako,Valeriu Mereacre,Rodolphe Clérac,Rodolphe Clérac,Wolfgang Wernsdorfer,Ian J. Hewitt,Christopher E. Anson,Annie K. Powell +7 more
TL;DR: Anisotropy can be introduced into the [Mn(19)]-aggregate, which currently has the highest known spin ground state of S = 83/2, by the targeted replacement of the central Mn(II) cation with Dy(III) leading to a [Mm(18)Dy] complex with the same core topology showing slow relaxation of the magnetisation.
Journal ArticleDOI
A Planar {Mn19(OH)12}26+ Unit Incorporated in a 60-Tungsto-6-Silicate Polyanion†
Bassem S. Bassil,Masooma Ibrahim,Rami Al-Oweini,Marie Asano,Zhenxing Wang,Johan van Tol,Naresh S. Dalal,Kwang-Yong Choi,Rosa Ngo Biboum,Bineta Keita,Louis Nadjo,Ulrich Kortz +11 more
TL;DR: The synthesis and structure as well as the magnetic and electrochemical properties of a 19 manganese(II) center containing 60-tungsto-6-silicate, [Mn19(OH)12(SiW10O37)6] 34 are reported and 1 is the highest nuclearity manganesecontaining POM known to date.
Journal ArticleDOI
Theoretical study of exchange coupling in 3d-Gd complexes: large magnetocaloric effect systems.
TL;DR: The analysis of the atomic and orbital spin populations reveals that the presence of spin density in the Gd 5d orbital is mainly due to a spin polarization effect, while a delocalization mechanism from the 3d orbitals of the transition metal can be ruled out.
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Density functional studies on dinuclear {Ni(II)Gd(III)} and trinuclear {Ni(II)Gd(III)Ni(II)} complexes: magnetic exchange and magneto-structural maps.
TL;DR: Extensive magneto-structural correlations have been developed for the trinuclear complexes and the observed J trend for thetrinuclear complex is similar to that of the dinuclear {Ni-Gd} complex.
References
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Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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