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Published on: June 7, 2018
Enhanced magnetic moment in Fe-doped Pd(n) clusters (n = 1-13): a density functional study
Sonali Barman1, D G Kanhere, G P Das
1Department of Materials Science, Indian Association for the Cultivation of Science, Kolkata 700032, India.
Summary
Adding iron (Fe) to palladium (Pd) clusters significantly boosts binding energies and magnetic moments. This iron doping particularly enhances magnetism in mid-sized palladium clusters.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Understanding the properties of transition metal clusters is crucial for developing new materials.
- Iron-palladium clusters are of interest due to their unique electronic and magnetic characteristics.
Purpose of the Study:
- To systematically investigate the structural, electronic, and magnetic properties of iron-doped palladium clusters (FePd(n-1)) for n=1-13.
- To determine the effect of iron impurity on the stability and magnetic behavior of palladium clusters.
Main Methods:
- Utilizing density functional theory (DFT) for comprehensive electronic structure calculations.
- Analyzing equilibrium geometries, binding energies, and magnetic moments of FePd(n-1) clusters.
Main Results:
- Doping palladium clusters with a single iron atom enhances binding energies and magnetic moments.
- A notable three-fold increase in magnetic moment was observed for Fe substitution in Pd(n) clusters with n=5-7.
- Cluster geometries remained largely unchanged, with iron atoms favoring interior sites to increase coordination.
Conclusions:
- Iron doping is an effective strategy to tune the magnetic properties of palladium clusters.
- The observed magnetic enhancement in mid-sized Fe-Pd clusters suggests potential applications in magnetism and catalysis.
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