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J Phys Chem B. 2005 Sep 15;109(36):17107-12.

Substitutional nitrogen in nanodiamond and bucky-diamond particles.

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  • 1Center for Nanoscale Materials and Materials Science Division, Argonne National Laboratory, 9700 South Cass Ave, Argonne, IL 60439, USA. amanda.barnard@anl.gov


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.

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