Reference : First principle study of nanodiamond optical and electronic properties
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
First principle study of nanodiamond optical and electronic properties
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée]
Galli, G. [> > > >]
Computer Physics Communications
Elsevier Science
Yes (verified by ORBi)
The Netherlands
[en] Theoretical or Mathematical/ ab initio calculations ; diamond ; electronic structure ; nanoparticles ; particle size/ first principle study ; nanodiamond optical properties ; electronic properties ; nanometer sized diamond ; meteorites ; protoplanetary nebulae ; interstellar dusts ; detonation residues ; nanoparticle size distribution ; ab-initio calculations ; fullerene-like surface ; silicon ; germanium ; quantum confinement effects ; carbon nanoparticles ; bucky-diamonds ; atomic structure ; extra-terrestrial samples ; ultranano crystalline diamond films ; C/ A7865V Optical properties of fullerenes and related materials (thin films/low-dimensional structures) A7125W Electronic structure of solid clusters and nanoparticles A7115A Ab initio calculations (condensed matter electronic structure)/ C/el
[en] 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. [All rights reserved Elsevier]
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