First Principles Study of Nanodiamond Optical and Electronic Properties
Journal Article
·
· Computer Physics Communications
OSTI ID:950631
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-crystalline diamond films.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 950631
- Report Number(s):
- UCRL-JRNL-208178
- Journal Information:
- Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: 1-3 Vol. 169; ISSN 0010-4655; ISSN CPHCBZ
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structural and Electronic Properties of Isolated Nanodiamonds: A Theoretical Perspective
Nanodiamonds: Their Structure and Optical Properties
Substitutional Nitrogen in Nanodiamond and Bucky-Diamond Particles
Conference
·
Thu Sep 09 00:00:00 EDT 2004
·
OSTI ID:15014674
Nanodiamonds: Their Structure and Optical Properties
Conference
·
Tue May 14 00:00:00 EDT 2002
·
OSTI ID:802842
Substitutional Nitrogen in Nanodiamond and Bucky-Diamond Particles
Journal Article
·
Thu Sep 15 00:00:00 EDT 2005
· Journal of Physical Chemistry B, 109(36):17107-17112
·
OSTI ID:921856