CUBIC BORON NITRIDE (c-BN) HOLLOW NANOPARTICLES IN WATER: A MOLECULAR DYNAMICS STUDY

Cubic Boron Nitride (c-BN) is the second highest hardness material which ranks next to diamond. However, size of c-BN material reduced below the 10nm scale, is rather challenging, its interesting properties can be explored [1]. Herein, a computational model is first presented to investigate the stability and structural properties of the spherical hollow c-BN nanoparticles in water by classical molecular dynamics (MD) simulations. The SPC water model is used for the model interactions in water. The two hollow c-BN NPs, sub<5nm constructed with different shell thicknesses were simulated under continuous heating. The pair radial distribution functions (RDF) and self-diffusion coefficients of the free-standing hollow c-BN NPs have computed at 300K and compared with those obtained in water. We have observed the comparatively strong interactions between B and N atoms in the c-BN hollow NPs with diameters sub<2nm. The small phase separated boron clusters have formed at around the hollow interior of the nanoparticles in water. The coordination of B-N atoms for the hollow BN-NPs –water system has rather changed in comparison without water. The results show that the hollow c-BN NPs with diameters of sub<2nm can be an easily solved in water. However, there have no reported studies so far on the transport and structural properties of spherical hollow c-BN NPs in water for comparison.