Abstract
Nanometer sized diamond has been found in meteorites, proto-planetary nebulae and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of diamond nanoparticles appears to be peaked around 2–5 nm, and to be largely independent of preparation conditions. Using ab-intio calculations, we have shown that in this size range nanodiamond has a fullerene-like surface and, unlike silicon and germanium, exhibits very weak quantum confinement effects. We called these carbon nanoparticles bucky-diamonds: their atomic structure, predicted by simulations, is consistent with many experimental findings. In addition, we carried out calculations of the stability of nanodiamond which provided a unifying explanation of its size distribution in extra-terrestrial samples, and in ultra-crystalline diamond films. Here we present a summary of our theoretical results and we briefly outline work in progress on doping of nanodiamond with nitrogen.
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Raty, JY., Galli, G. (2005). Structural and Electronic Properties of Isolated Nanodiamonds: A Theoretical Perspective. In: Gruen, D.M., Shenderova, O.A., Vul’, A.Y. (eds) Synthesis, Properties and Applications of Ultrananocrystalline Diamond. NATO Science Series, vol 192. Springer, Dordrecht. https://doi.org/10.1007/1-4020-3322-2_2
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DOI: https://doi.org/10.1007/1-4020-3322-2_2
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-3320-9
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