Substitutional boron in nanodiamond, bucky-diamond, and nanocrystalline diamond grain boundaries

A. S. Barnard*, M. Sternberg

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)19307-19314
Number of pages8
JournalJournal of Physical Chemistry B
Issue number39
Publication statusPublished - 5 Oct 2006
Externally publishedYes


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