Computations on Endohedral Metallofullerenes: Functionalization, Substitution, M-M Bonding and Properties

Identifier:  TDX:3393

Handle: https://hdl.handle.net/20.500.11797/TDX3393

Authors:  Moreno Vicente, Antonio

Abstract:
New technological applications for electronics are being investigated by a large and very active scientific community. These are aimed at covering the new demands for smaller, more powerful electronic systems present in our daily lives, such as computers or mobile phones. Among the great variety of candidate materials being developed for these goals, polyoxovanadates (POVs) constitute a promising family because of their unique chemical and structural characteristics. They have awakened technological interest as they constitute a subclass of polyoxometalates (POMs), a large family of molecular inorganic systems, that have found their way into real-world applications in fields as medicine and catalysis, among others. The POVs are also finding potential applications in a range of areas such as materials engineering, information and energy storage, and molecular magnetism. This Ph.D. thesis is first and foremost aimed at enlarging the knowledge on promising molecules and devices for cutting-edge technology. It is based on computational work done on a series of POV systems for which experimental data is available. It first puts the focus on the conductivity of two POV types: one derived from the classical V6O19, with initially completely oxidized vanadium atoms, and the other is I@V18O42, which naturally features unpaired valence metal electrons. The second part is devoted to the in-depth study of the electronic structure and complex magnetism of several host-guest systems based on the V22O54 architecture.