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ACS Nano. 2009 Jul 28;3(7):1995-9. doi: 10.1021/nn9004268. Epub 2009 Jun 23.

Energy gaps in supramolecular functionalized graphene nanoribbons.

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1
Department of Physics and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314.

Abstract

The electronic structure characteristics of supramolecular functionalization of graphene nanoribbons with π-conjugated polymers are investigated using first-principles density functional theory. Noncovalent polymer functionalization leads to distinct changes in the electronic properties, particularly the band gaps of metallic and semimetallic graphene nanoribbons. A detailed analysis of band alignments reveals a profound level hybridization for ribbons with various shaped edges and spin density waves near the edges of zigzag ribbons. The extracted planar polymer conformations and the disappearance of the metallic behavior are in conformity with experimental observations.

PMID:
19548689
DOI:
10.1021/nn9004268
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