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Emergence of antiferromagnetic ordering in Tbn (n = 2-33) clusters
1School of Physical Science and Technology, Southwest University , Chongqing 400715, People's Republic of China.
The Journal of Physical Chemistry. A
|March 6, 2014
Summary
The anomalous magnetic moment in terbium (Tb) clusters arises from magnetic couplings between Tb atoms. Cluster size and structure influence magnetic properties, with stable configurations aligning with experimental data.
Area of Science:
- Condensed Matter Physics
- Computational Materials Science
- Quantum Chemistry
Background:
- Experimental studies have observed anomalous magnetic moments in terbium (Tb) clusters.
- Understanding the origin of these magnetic properties is crucial for materials science applications.
Purpose of the Study:
- To theoretically investigate the origin of the anomalous magnetic moment in Tb clusters (Tbn, n = 2-20, 22, 33).
- To elucidate the influence of cluster size, geometry, and spin arrangements on magnetic and electronic properties.
- To reconcile discrepancies between experimental magnetic moment measurements and theoretical calculations.
Main Methods:
- Utilizing Density Functional Theory (DFT) with Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) frameworks.
- Calculating local spin magnetic moments, geometrical structures, and electronic properties (HOMO-LUMO gaps, ionization potentials, electron affinities, electric dipole moments).
- Analyzing cluster stability and geometric evolution, focusing on the Tb13 cluster for detailed comparison.
Main Results:
- Anomalous magnetic moments are attributed to antiferromagnetic or ferromagnetic couplings between Tb atoms.
- Local spin magnetic moments of Tb atoms range from 5.1-5.7 μ(B), showing weak dependence on cluster parameters.
- Icosahedral motifs are favored for larger clusters (n ≥ 13), and specific sizes (4, 7, 10, 13, 19) exhibit enhanced stability.
- Calculated electronic properties and magnetic/electric dipole moment trends align qualitatively with experimental observations.
Conclusions:
- The study successfully explains the origin of anomalous magnetic moments in Tb clusters through atomic magnetic couplings.
- DFT calculations provide valuable insights into the structure-property relationships of Tb clusters.
- The findings offer a theoretical basis for understanding and potentially engineering magnetic properties of rare-earth clusters.
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