NDLI: Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an $Fe_{3}Cr$ Single-Molecule Magnet

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Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an $Fe_{3}Cr$ Single-Molecule Magnet

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Arbuznikov, Alexei V. Kaupp, Martin Tabrizi, Shadan Ghassemi
Description	Author Affiliation: Tabrizi SG ( Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623, Berlin, Germany. ghastab@mailbox.tu-berlin.de.); Arbuznikov AV ( Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623, Berlin, Germany.); Kaupp M ( Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623, Berlin, Germany.)
Abstract	A general giant-spin Hamiltonian (GSH) describing an effective spin multiplet of an exchange-coupled metal cluster with dominant Heisenberg interactions was derived from a many-spin Hamiltonian (MSH) by treating anisotropic interactions at the third order of perturbation theory. Going beyond the existing second-order perturbation treatment allows irreducible tensor operators of rank six (or corresponding Stevens operator equivalents) in the GSH to be obtained. Such terms were found to be of crucial importance for the fitting of high-field EPR spectra of a number of single-molecule magnets (SMMs). Also, recent magnetization measurements on trigonal and tetragonal SMMs have found the inclusion of such high-rank axial and transverse terms to be necessary to account for experimental data in terms of giant-spin models. While mixing of spin multiplets by local zero-field splitting interactions was identified as the major origin of these contributions to the GSH, a direct and efficient microscopic explanation had been lacking. The third-order approach developed in this work is used to illustrate the mapping of an MSH onto a GSH for an S = 6 trigonal $Fe_{3}Cr$ complex that was recently investigated by high-field EPR spectroscopy. Comparisons between MSH and GSH consider the simulation of EPR data with both Hamiltonians, as well as locations of diabolical points (conical intersections) in magnetic-field space. The results question the ability of present high-field EPR techniques to determine high-rank zero-field splitting terms uniquely, and lead to a revision of the experimental GSH parameters of the $Fe_{3}Cr$ SMM. Indeed, a bidirectional mapping between MSH and GSH effectively constrains the number of free parameters in the GSH. This notion may in the future facilitate spectral fitting for highly symmetric SMMs.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	20
Volume Number	22
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2016-05-10
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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