Molecular Modelling of Magnetic Anisotropy and Spin-Vibronic Coupling in Transition Metal Based Molecular Magnets

Research Interest

With the rapid development of information technology, it is imperative to minimize the magnetic data storage device to the nanometer scale. The ultimate aim is to realize one-bit storage at one atom/molecule. Molecular-Nano-Magnets (MNMs) is a branch of magnetic materials that encompass a wide range of magnetic molecules from organic radicals to inorganic clusters, antiferromagnetic (AF) molecular wheels, Single-Molecule Magnets (SMMs) to Single-Chain Magnets (SCMs). The synthesis, characterization, and application of these molecular-nano-magnets create a lively interface among physics, chemistry, and materials science. 

Molecular modelling becomes instrumental in predicting the magnetic properties of single-molecule magnets. Density functional and high level multireference complete active space self-consistent field theory (CASSCF) become ubiquitous in analysing different electronic and magnetic properties ranging from exchanging coupling, modelling magnetic anisotropy, spin-state energetics, understanding ligand field environment, to the calculation of EPR/NMR properties. I aim to analyse the magnetic properties of molecular magnets using these state-of-the-art methods.