An electronic investigation into the physical, chemical and thermochemical properties of Niobium nanoclusters.

The search for spin-polarized metal clusters, energetic crystals and conductive materials is a paramount part of Nanotechnology. Adapting quantum chemistry and quantum mechanics methods to study and endeavor the electronic and lattice properties of groups of atoms in nanoclusters is a central approach, which aids in revealing crucial electronic properties that serve to develop and synthesize nanomaterials, nanometals and metal clusters. This project investigates the energy landscape of Niobium clusters (Nb_n), in order to shed light on its electronic, dipole, and magnetic properties. The clusters are studied with the XTB Tight-binding software coupled with hybrid DFT functionals. The results show that Niobium clusters in nanosized particles (10-61 atoms) bear ultra-low orbital gaps, with promising properties for hyperconnects and nanoparticle based electronics.