Structural studies of nanodiamond by high-energy X-ray diffraction

Hawelek, L. and Brodka, A. and Dore, John C. and Honkimaki, V. and Tomita, S. and Burian, A. (2008) Structural studies of nanodiamond by high-energy X-ray diffraction. In: 18th European Conference on Diamond, Diamond-Like Materials, Carbon Nanotubes, Nitrides and Silicon Carbide, September 09-14, 2007 , Berlin, Germany. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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The atomic scale structure of explosive diamond nanoparticles has been studied using high-energy X-ray diffraction. The diffraction data have been converted to the real space representation in the form of the radial distribution function. Spherical and truncated octahedron nanodiamond clusters containing from 729 to 1182 atoms have been computer generated and then relaxed using the molecular dynamics method with the reactive empirical bond order potential for carbon-carbon interaction and the Lennard-Jones potential with parameters for inter-layer interactions. Validity of such constructed models has been verified by comparison of the simulations and the experimental data in both real and reciprocal space. The obtained results show that the structure of the investigated diamond nanoparticles cannot be satisfactorily described in terms of the model based on the perfect diamond lattice. The core-shell model with an average size of 22.5-23.4 angstrom, consisting of the diamond core and the graphite-like shell, accounts very well for the experimental data.

Item Type: Conference or workshop item (Paper)
Additional information: Proceedings paper
Uncontrolled keywords: Diamond; Nanocrystals; X-ray diffraction; Molecular dynamics
Subjects: Q Science
Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maggie Francis
Date Deposited: 06 Oct 2009 11:10
Last Modified: 16 May 2014 14:49
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