Synthesis of boron-nitride nanostructures in volume plasma

Computer simulations of syntesis of nanocages, nanotubes, nanoflakes and cubic boron-nitride have been performed by qunatum-classical molecular dynamics. Hydrogen plays a decisive role in transformation of a hexagonal, sp2 hybridized BN structure to the sp3, tetrahedral cBN structure. We determine the optimal size and temeprature for this tranformation. Analysis of the hybridization of the B and N atoms during the transformation and created rings, change of Lindemann index, chnage of formation energy and entropy provide kinetic and thermodynamic picture of these processes of the B-N self-organization.