First principle study of nanodiamond optical and electronic properties

Details First principle study of nanodiamond optical and electronic properties First principle study of nanodiamond optical and electronic properties

Jul 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005cophc.169...14r&link_type=abstract

Computer Physics Communications, Vol. 169, Proceedings of the Europhysics Conference on Computational Physics 2004. 01-04 Septem

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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-initio 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-nano crystalline diamond (UNCD) films.

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