Substitutional Boron in Nanodiamond, Bucky-Diamond, and Nanocrystalline Diamond Grain Boundaries

Journal Article · Thu Oct 05 04:00:00 EDT 2006 · Journal of Physical Chemistry B, 110(39):19307-19314

DOI:https://doi.org/10.1021/jp0634252· OSTI ID:921589

Barnard, Amanda S; Sternberg, Michael G

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 921589
• Journal Information: Journal of Physical Chemistry B, 110(39):19307-19314, Journal Name: Journal of Physical Chemistry B, 110(39):19307-19314 Journal Issue: 39 Vol. 110
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BORON
DENSITY FUNCTIONAL METHOD
DIAMONDS
DOPED MATERIALS
Environmental Molecular Sciences Laboratory
GRAIN BOUNDARIES
MATERIAL SUBSTITUTION
NANOSTRUCTURES
POTENTIAL ENERGY
THIN FILMS