Simulations of Hydrogen Interactions with Boron Nitride Nanostructure Synthesis and Growth

Boron nitride (BN) nanostructures have long been regarded as one of the most promising inorganic nanosystems due to their stiffness, thermal conductivity, and stability. These structures have been successfully and efficiently synthesized using plasma arc discharge. Although the structure of these nanosystems have long been studied, the process through which they form is still not completely understood. Using the latest version of the DFTB+ (Density Functional based Tight Binding) code, we were able to study the interaction between hydrogen and BN nanotubules and the effects of hydrogen on BN nanostructure synthesis and growth.