Journal
CHEMICAL COMMUNICATIONS
Volume 55, Issue 20, Pages 2988-2991Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cc09321k
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Funding
- European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie [701647]
- Swissnuclear
- Swiss National Science Foundation [200021_165774/1]
- Swiss National Science Foundation (SNF) [200021_165774] Funding Source: Swiss National Science Foundation (SNF)
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Affordable calculations of X-ray magnetic circular dichroism and X-ray linear dichroism spectra of lanthanide ions purely based on structural input are difficult to achieve. Here we report on the successful application of ligand-field density-functional theory to obtain an exquisite reproduction of experimental spectra. As a testbed we use TbPc2 single-molecule magnets on a flat substrate.
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