Computational modeling of nanometric systems: structure and reactivity of a rhodium nanoparticle stabilized by N-heterocyclic carbene-type ligands

Identifier:  TFG:3219

Handle: https://hdl.handle.net/20.500.11797/TFG3219

Authors:  Moya Castillo, Ferran

Abstract:
In recent decades, the study of nanoparticles formed from transition metals has been an important point of research due to their wide field of application. It has been shown that the use of nanoparticles can catalyse various types of reaction efficiently, even with better results than homogeneous catalysis (coordination complexes) and heterogeneous catalysis (metal surfaces). Several studies corroborate that the use of molecular ligands is an effective method for stabilizing these nanoparticles and modulating their properties and reactivity. That is why in this work we study theoretically, by computer calculations, rhodium nanoparticles stabilized by molecular ligands of the N-heterocyclic carbene family. The calculations carried out make it possible to specify the most favourable positions for the nanoparticle-ligand interactions using the chemical species 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene as the ligand. It is confirmed that the icosahedral rhodium nanoparticles of 55 atoms are stabilized by this ligand and the rhodium – carbene interaction is more intense than the rhodium - phosphine interaction. This work also answers the optimal number of ligands that can be adsorbed by these nanoparticles and how its coverage affects the magnetization and stabilization of the “d” orbitals of the nanoparticle.