Although boron has been known for many years to be a successful dopant in bulk diamond, efficient doping
of nanocrystalline diamond with boron is still being developed. In general, the location, configuration, and
bonding structure of boron in nanodiamond is still unknown, including the fundamental question of whether
it is located within grains or grain boundaries of thin films and whether it is within the core or at the surface
of nanoparticles. Presented here are density functional tight-binding simulations examining the configuration,
potential energy surface, and electronic charge of substitutional boron in various types of nanocrystalline
diamond. The results predict that boron is likely to be positioned at the surface of isolated particles and at the
grain boundary of thin-film samples.
Revised: April 7, 2011 |
Published: October 5, 2006
Citation
Barnard A.S., and M.G. Sternberg. 2006. "Substitutional Boron in Nanodiamond, Bucky-Diamond, and Nanocrystalline Diamond
Grain Boundaries." Journal of Physical Chemistry B 110, no. 39:19307-19314. doi:10.1021/jp0634252