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Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-)
Frédéric Gendron1, Benjamin Pritchard1, Hélène Bolvin2
1Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. jochena@buffalo.edu.
Dalton Transactions (Cambridge, England : 2003)
|October 30, 2015
Summary
This study investigates electron and magnetic moment densities in lanthanide complexes using ab-initio calculations. Results aid in understanding and designing single molecule magnets.
Area of Science:
- Quantum Chemistry
- Materials Science
- Magnetism
Background:
- Lanthanide (Ln) complexes are crucial in developing single molecule magnets.
- Understanding electron densities and magnetic properties is key to their application.
Purpose of the Study:
- To investigate electron densities and magnetic moment densities in the Ln 4f shell for the Ln(COT)2(-) series.
- To validate ab-initio calculation methods with crystal field models for specific lanthanides.
Main Methods:
- Ab-initio calculations incorporating spin-orbit coupling were performed.
- Crystal field models were used to derive magnetizations for comparison.
Main Results:
- Electron densities and magnetic moment densities (spin and orbital magnetizations) were successfully obtained.
- Ab-initio results for Ce and Pr complexes agreed with crystal field model predictions.
Conclusions:
- Ab-initio calculations provide accurate insights into magnetic properties of lanthanide complexes.
- This research supports the development of novel single molecule magnets.
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