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.
H. Ramanantoanina, M. Studniarek, N. Daffé and J. Dreiser, Chem. Commun., 2019, 55, 2988 DOI: 10.1039/C8CC09321K
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