- Title
- Boron nitride nucleation mechanism during chemical vapor deposition
- Creator
- McLean, Ben; Webber, Grant B.; Page, Alister J.
- Relation
- Journal of Physical Chemistry C Vol. 122, Issue 42, p. 24341-24349
- Publisher Link
- http://dx.doi.org/10.1021/acs.jpcc.8b05785
- Publisher
- American Chemical Society (ACS)
- Resource Type
- journal article
- Date
- 2018
- Description
- We present nonequilibrium molecular dynamics simulations demonstrating how boron nitride (BN) nanomaterials nucleate during boron oxide chemical vapor deposition (CVD). Chemical reactions between gas-phase B2O2 and NH3 precursors lead to the nucleation and growth of BN nanostructures in the presence of a boron nanoparticle. The formation of BN rings is mediated by the boron nanoparticle and is promoted by the formation of H2O. Gas-phase H2 is also produced during this process; however, we demonstrate that H2 and H2O formation serves two distinctly different roles during BN nucleation. H2 formation promotes the clustering of BxOx species to form catalytic B nanoparticles; H2O formation promotes BN bond formation and ultimately BN ring condensation, both in the gas phase and at the nanoparticle surface. Thermal annealing of amorphous BN networks formed via this reaction undergo defect healing over significant simulation times (∼20 ns) to afford tube-like BN nanostructures.
- Subject
- nanoparticles; chemical structure; nanoparticle formation; boron; nucleation
- Identifier
- http://hdl.handle.net/1959.13/1414147
- Identifier
- uon:36705
- Identifier
- ISSN:1932-7447
- Language
- eng
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