Endohedral fullerenes: From exotic chemical bonding to molecular electronics

This work focuses on the theoretical study of the physical and chemical properties of endohedral fullerenes, which can be used either to study exotic chemical bond- ing or as components in molecular electronics. Part of this work is focused on the study of interactions of simple molecules enclosed in a fullerene cage, such as H2O, HF, NH3, or their dimers, and the observation of the so-called charge-shift bonding. We have also investigated the bonding interactions between actinide atoms in fullerenes and described general trends associated with this bonding. In the course of studying actinide endohedral systems, we have proposed and cali- brated a methodological approach to investigate the actinide-actinide bonding, applicable in future research. The acquired knowledge about the interactions in endohedral fullerenes al- lowed us to design molecular components usable in so-called non-von Neumann architectures. First, we published a proof-of-concept study on diatomic MX molecules (M = hydrogen or metal, X = halogen or chalcogen) enclosed in a C70 cage. The molecule enclosed inside the cage can be rotated by an external electric field; thus the whole system acts as a switch. We found that the conductivity of the system depends on the rotational state of the molecule enclosed within the system, and the..