The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc₂N@C₈₀ single ion magnet endohedral fullerene
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Cimpoesu, Fanica
Institute of Physical Chemistry, Bucharest, Romania
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Dragoe, Nita
Université Paris Sud, Institut de Chimie Moléculaire et des Matériaux d'Orsay, France
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Ramanantoanina, Harry
Department of Chemistry, University of Fribourg, Switzerland
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Urland, Werner
Department of Chemistry, University of Fribourg, Switzerland
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Daul, Claude
Department of Chemistry, University of Fribourg, Switzerland
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Published in:
- Physical Chemistry Chemical Physics. - 2014, vol. 16, no. 23, p. 11337–11348
English
Considering the DySc₂N@C₈₀ system as a prototype for Single Ion Magnets (SIMs) based on endohedral fullerenes, we present methodological advances and state-of-the art computations analysing the electronic structure and its relationship with the magnetic properties due to the Dy(III) ion. The results of the quantum chemical calculations are quantitatively decrypted in the framework of ligand field (LF) theory, extracting the full parametric sets and interpreting in heuristic key the outcome. An important result is the characterization of the magnetic anisotropy in the ground and excited states, drawing the polar maps of the state-specific magnetization functions that offer a clear visual image of the easy axes and account for the pattern of response to perturbations by the magnetic field applied from different space directions. The state-specific magnetization functions are derivatives with respect to the magnetic field, taken for a given eigenvalue of the computed spectrum. The methodology is based on the exploitation of the data from the black box of the ab initio spin–orbit (SO) calculations. The ground state is characterized by the Jz = ±15/2 quantum numbers with easy axis along the Dy–N bond. The implemented dependence on the magnetic field allowed the first-principles simulation of the magnetic properties. The computational approach to the properties of endohedral fullerenes is an important goal, helping to complement the scarcity of the experimental data on such systems, determined by the limited amount of samples
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/303551
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