Abstract
Understanding how impurities such as nitrogen are included in diamond nanoparticles isexpected to be important for use in future nanodevices, such as qubits for quantumcomputing. Most commercial diamond nanoparticles contain approximately 2–3% nitrogen,but it is difficult to determine experimentally whether it is located within the core or at thesurface of the nanoparticles. Presented here are density functional tight-binding simulationsexamining the configuration and potential energy surface of substitutional nitrogen indiamond nanoparticles, directly comparing results of different sizes, shapes and surfacechemistry. The results predict that nitrogen is metastable within the core of bothhydrogenated and dehydrogenated particles, but that the binding energy, coordination andpreferred location is dependent upon the structure of the nanoparticle as a whole.
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