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Origin of Magnetic Anisotropy in Nickelocene Molecular Magnet and Resilience of Its Magnetic Behavior by Maristella Alessio; Saikiran Kotaru; Goran Giudetti; Anna I. Krylov is a Materials Science article available to read on EtoBox.

What is Origin of Magnetic Anisotropy in Nickelocene Molecular Magnet and Resilience of Its Magnetic Behavior about?

The robustness of nickelocene's (NiCp 2 , Cp = cyclopentadienyl) magnetic anisotropy and addressability of its spin states make this molecular magnet attractive as a spin sensor. However, microscopic understanding of its magnetic anisotropy is still lacking, especially when NiCp 2 is deposited on a surface to make quantum sensing devices. Quantum chemical calculations of such molecule/solid-state systems are limited to density functional theory (DFT) or DFT+U (Hubbard correction to DFT). We investigate the magnetic behavior of NiCp 2 using the spin-flip variant of the equation-of-motion coupled-cluster (EOM-SF-CC) method and use the EOM-SF-CC results to benchmark SF-TD-DFT. Our first-principle calculations agree well with experimentally derived magnetic anisotropy and susceptibility values. The calculations show that magnetic anisotropy in NiCp 2 originates from a large spin-orbit coupling (SOC) between the triplet ground state and the third singlet state, whereas the coupling with lower singlet excited states is negligible. We also considered a set of six ring-substituted NiCp 2 derivatives and a model system of the NiCp 2 /MgO(001) adsorption complex, for which we used SF-TD-DFT

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Author

Maristella Alessio; Saikiran Kotaru; Goran Giudetti; Anna I. Krylov

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Materials Science (Physical Sciences)