Article (Scientific journals)
First principle study of nanodiamond optical and electronic properties
Raty, Jean-Yves; Galli, G.
2005In Computer Physics Communications, 169 (1-3), p. 14-1919
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Keywords :
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
Abstract :
[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]
Disciplines :
Physics
Author, co-author :
Raty, Jean-Yves  ;  Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Galli, G.
Language :
English
Title :
First principle study of nanodiamond optical and electronic properties
Publication date :
2005
Journal title :
Computer Physics Communications
ISSN :
0010-4655
eISSN :
1879-2944
Publisher :
Elsevier Science, Amsterdam, Netherlands
Volume :
169
Issue :
1-3
Pages :
14-1919
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 25 January 2012

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