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An electronic investigation into the physical, chemical and thermochemical properties of Niobium nanoclusters.
Published:
21 May 2018
by MDPI
in The 1st International Electronic Conference on Crystals
session Nano- and Two-Dimensional Crystals
Abstract:
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 (Nbn), 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.
Keywords: Niobium, nanoclusters, nanometals, DFT, tight-binding, studies
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