AVS 59th Annual International Symposium and Exhibition
    Graphene and Related Materials Focus Topic Thursday Sessions
       Session GR-ThP

Paper GR-ThP4
Graphene Nanoribbons Electronic Structure Modulations

Thursday, November 1, 2012, 6:00 pm, Room Central Hall

Session: Graphene and Related Materials Poster Session
Presenter: N.B. Le, University of South Florida
Authors: N.B. Le, University of South Florida
L.M. Woods, University of South Florida
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Graphene nanoribbons are studied using density functional theory methods. Various factors are considered as different ways to tailor their electronic structure properties. These include folding, types of edges, and extended defects. Of particular importance is the van der Waals interaction in the folded structures with closed edges. These are taken into account via a DFT-D2 method, which is a pragmatic approach based on a semi-empirical pairwise correction to the conventional Kohn-Sham energy. Equilibrium distances, stacking patterns, and geometry configurations upon folding are determined. The energy gaps, band structure changes, and characteristic energies are also obtained for nanoribbons with armchair and zigzag edges when folded and/or extended defects present. Our results attest to the many possible methods that can be explored to modify the properties of these graphitic nanostructures.