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

TY - JOUR

T1 - Theoretical study of core-loss electron energy-loss spectroscopy at graphene nanoribbon edges

AU - Fujita, Nobuyuki

AU - Hasnip, Philip James

AU - Probert, Matthew Ian James

AU - Yuan, Jun

N1 - © 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.

PY - 2015/7/14

Y1 - 2015/7/14

N2 - 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 ofab 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.

AB - 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 ofab 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.

KW - graphene

KW - nanoribbons

KW - ab initio

KW - EELS

U2 - 10.1088/0953-8984/27/30/305301

DO - 10.1088/0953-8984/27/30/305301

M3 - Article

SN - 0953-8984

VL - 27

JO - Journal of physics : Condensed matter

JF - Journal of physics : Condensed matter

M1 - 305301

ER -