Substitutional Nitrogen in Nanodiamond and Bucky-Diamond Particles

Journal Article · Thu Sep 15 04:00:00 EDT 2005 · Journal of Physical Chemistry B, 109(36):17107-17112

DOI:https://doi.org/10.1021/jp0524126· OSTI ID:921856

Barnard, Amanda S; Sternberg, Michael G

The inclusion of dopants (such as nitrogen) in diamond nanoparticles is expected to be important for use in future nanodevices, such as qubits for quantum computing. Although most commercial diamond nanoparticles contain a small fraction of nitrogen, it is still unclear whether it is located within the core or at the surface of the nanoparticle. Presented here are density functional tight binding simulations examining the configuration, potential energy surface, and electronic charge of substitutional nitrogen in nanodiamond and bucky-diamond particles. The results predict that nitrogen is likely to be positioned at the surface of both hydrogenated nanodiamond and (dehydrogenated) bucky-diamond, and that the coordination of the dopants within the particles is dependent upon the surface structure.

• 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: 921856
• Journal Information: Journal of Physical Chemistry B, 109(36):17107-17112, Journal Name: Journal of Physical Chemistry B, 109(36):17107-17112 Journal Issue: 36 Vol. 109
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DENSITY FUNCTIONAL METHOD
DIAMONDS
DOPED MATERIALS
Environmental Molecular Sciences Laboratory
NITROGEN
POTENTIAL ENERGY
QUBITS
SURFACE PROPERTIES