DFT Stud ies of Inte raction between Main Grou p Metals a nd B۹N۹ Nanocone using by Electron Paramagnetic Resonance (EPR)

Since the discove ry of carbo n nanotubes [۱] tubul ar nanomat erial have been consid erable attention for their unique p hysical, chemical, and mechanical properties as well as their potential for applications. The metal co mponent can be a single atom, a m etal cluster, or a planar metal surface. [۲].Bo ron nitride nanotubes (BN), was a nother tub ular nanoma terial which synthesized after the discovery of the carbon nanotubes.BN nanotubes have also many uniqu e physical a nd mechanical properties,[۱۰].On the theoretical side, several studies o n the filling the BN nanotubes with transition metals have been reported, wherei n half-metallic behavior has been seen in some of thesesystem s.[۱۵]

کلیدواژه ها:

ab initio calculations ، chemical shift ، Bor on nitride ، nanocone