2134/16931 Alexandra Siklitskaya Alexandra Siklitskaya Sergey Yastrebov Sergey Yastrebov Roger Smith Roger Smith Variable step radial ordering in carbon onions Loughborough University 2015 Nanodiamonds Carbon onions Density functional theory Molecular dynamics X-ray diffraction High resolution transmission electron microscopy Mathematical Sciences not elsewhere classified 2015-03-06 16:48:38 Journal contribution https://repository.lboro.ac.uk/articles/journal_contribution/Variable_step_radial_ordering_in_carbon_onions/9386477 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.