Variable step radial ordering in carbon onions

We analyse the radial distribution of atoms in carbon onions optimised using a combination of classical molecular dynamics and density functional theory. X-ray diffractograms of thermally annealed nanodiamonds are also exploited together with high-resolution transmission electron microscopy data pub...

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Bibliographic Details
Published in:Diamond and related materials 2013-02, Vol.32, p.32-35
Main Authors: Siklitskaya, Alexandra, Yastrebov, Sergey, Smith, Roger
Format: Article
Language:English
Subjects:
Annealing
Carbon
Carbon onions
Curvature
Density functional theory
High resolution transmission electron microscopy
Molecular dynamics
Nanodiamonds
Nanomaterials
Nanostructure
Onions
Order disorder
X-ray diffraction
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Summary:We analyse the radial distribution of atoms in carbon onions optimised using a combination of classical molecular dynamics and density functional theory. X-ray diffractograms of thermally annealed nanodiamonds are also exploited together with high-resolution transmission electron microscopy data published elsewhere. The internal radial ordering of atoms inside the onions was determined showing a gradual change of intershell separation as a function of radius. This change may result in a twisted internal structure of the onions. The influence of atomic defects appearing in the shells altering their curvature on the formation of twisted onions is discussed. ► Experimental data are compared with theory for the layer spacing in carbon onions. ► X-ray pattern broadening can be related to the internal ordering of the onion shells. ► Spirally twisted onions are predicted theoretically after annealing nanodiamonds. ► The data suggest carbon particles transitional between nanodiamonds and onions. ► The spirally twisted onions have a shape similar to a marine mollusc.
ISSN:0925-9635
1879-0062
DOI:10.1016/j.diamond.2012.11.012