Abstract:The role of long-range effect on
the modulation of the electronic
structure of graphene nanoribbons has been little studied due to the
limitations of existing theoretical and computational methods. By
splitting a molecule top-down and calculating and jointing the Fock
matrix of fragments, we developed a computational method suitable
for large-size molecules with random doping and arbitrary geometry.
Utilizing this method, we achieved the study of the effects of dopants
and curvature on graphene nanoribbons (GN… Show more
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