Ab Initio Investigation of Single-Molecule Magnet Behavior of Polynuclear Lanthanide and Transition Metal Complexes

Promovendus/a: Veaceslav Vieru

Promotoren: Prof. dr. Liviu Cibotaru, Dhr. Liviu Ungur



Single-molecule magnets (SMMs) have recently attracted much attention as potential candidates for spintronics, high-data storage devices and quantum computers. At very low temperatures, SMMs behave like classical magnets (e.g., display magnetic hysteresis) but, at variance to the later, their magnetization blocking properties arise at the level of individual molecules and not as a consequence of collective long-range magnetic ordering. This leads to the observation of quantum effects related to magnetization in individual magnetic molecules giving rise to new magnetic phenomena and materials. Besides a large amount of experimental data on various molecular magnets, a theoretical insight is often missing. The present PhD thesis represents an attempt to investigate from the first principles the novel magnetic properties of several molecular systems, whose intriguing features cannot be explained easily from the first glance. The main goal of this dissertation is the ab initio study of the origin of SMM properties in different complexes combining lanthanides, transition metal ions and radicals.