quantum chemical calculations supporting magnetic exchange interaction models


  • Eva Rentschler


Paramagnetic coordination complexes that exhibit slow relaxation of their magnetization, are known as single-molecule magnets (SMMs).

Since the discovery of the first SMM, in 1993, much research has been done to understand the origin of the magnetic bistability and to find ecen better molecules. Possible applications of SMMs are envisaged in various relevant areas such as data storage devices, quantum computing, spintronics and magnetic refrigeration at sub-Kelvin temperatures. 

In order to support magnetic experimental data and their interpretation for a trinuclear nickel and a pentanuclear cobalt complex different types of quantum chemical calculations are performed.