Theoretical study of core-loss electron energy-loss spectroscopy at graphene nanoribbon edges

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A systematic study of simulated atomic-resolution Electronic Energy-Loss Spectroscopy (EELS) for different graphene nanoribbons (GNRs) is presented. The results of ab initio studies of carbon 1s core-loss EELS on GNRs with different ribbon edge structures and different hydrogen terminations show that theoretical core-loss EELS can distinguish key structural features at the atomic scale. In addition, the combination of polarized core-loss EELS with symmetry resolved electronic partial density of states (PDOS) calculations can be used to identify the origins of all the primary features in the spectra. For example, the nature of the GNR edge structure (armchair, zigzag, etc) can be identified, along with the degree of hydrogenation. Hence it is possible to use the combination of
ab initio calculations with high resolution, high energy transmission core-loss EELS experiments to determine the local atomic arrangement and chemical bonding states (i.e. a structural fingerprint) in GNRs, which is essential for future practical applications of graphene.
Original languageEnglish
Article number305301
Number of pages20
JournalJournal of physics : Condensed matter
Publication statusPublished - 14 Jul 2015

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© 2015 IOP Publishing Ltd. This is an author produced version of a paper published in Journal of Physics: Condensed Matter. Uploaded in accordance with the publisher's self-archiving policy.


  • graphene
  • nanoribbons
  • ab initio
  • EELS

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