Speaker
Description
Rare earth–benzene (RE-Bz, RE = La–Lu) complexes have attracted considerable attention due to their catalytic and optical properties. In this presentation, I will discuss our recent findings from a density functional theory(DFT)-based study that explores the geometries, ground-state spin multiplicities, stabilities, and magnetic properties of RE-Bz complexes.
We found that RE–benzene interactions can induce Jahn–Teller distortions, leading to lower symmetries such as C2, C2v, and C1. Eu and Yb show weak interaction with benzene due to half-filled or filled f-shells. Compared to isolated RE atoms, spin enhancement was observed in CeBz, PrBz, NdBz, ErBz, and TmBz, while spin quenching occurred in HoBz. Ongoing work includes vibrational frequency analysis and exploration of their optical properties.
Previous studies have demonstrated the successful integration of DFT and machine learning (ML) approaches to accelerate the prediction of material properties such as electronic, magnetic, and structural characteristics. Motivated by these advancements, we plan to implement similar ML-based strategies to predict the electronic, optical, and magnetic properties of RE–Bz complexes. These findings provide valuable insights into the structural stability and magnetic behavior of RE–Bz complexes, which are crucial for their potential applications in catalysis and spintronics.
