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Persistent URL http://purl.org/net/epubs/work/66431
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Record Id 66431
Title Structural Modelling of Dahlia-Type Single-Walled Carbon Nanohorn Aggregates by Molecular Dynamics
Abstract The structure of dahlia-type single-wall carbon nanohorn aggregates has been modelled by classical molecular dynamics simulations and the validity of the model has been verified by neutron diffraction. Computer-generated models consisted of an outer part formed from single-wall carbon nanohorns of 20-50 Å in diameter and 400 Å in length and an inner turbostratic graphite-like core with diameter of 130 Å. The diffracted intensity and the pair correlation function computed for such a constructed model are in good agreement with the neutron diffraction experimental data. The proposed turbostratic inner core explains the occurrence of the additional (002) and (004) graphitic peaks in the diffraction pattern of the studied sample and provides the evidence of the interior structure of the dahlia-type aggregates.
Organisation ISIS , ISIS-GEM , STFC
Keywords ISIS 2013
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Language English (EN)
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Journal Article J Phys Chem A (2013). doi:10.1021/jp408319t 2013