Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Edge-functionalization of armchair graphene nanoribbons with
  pentagonal-hexagonal edge structures   Using density functional theory calculations, we have studied the
edge-functionalization of armchair graphene nanoribbons (AGNRs) with
pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal
edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized
(5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band
structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those
of defect-free (N-1)-AGNR at the {\Gamma} point, whereas those at the X point
show the original ones of the defect-free N-AGNR. The overall electronic
structures of edge-functionalized (5,6)-AGNRs depend on the number of
electrons, supplied by substitutional atoms, at the edges of functionalized
(5,6)-AGNRs.

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The categories of this paper are: nucl-th
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The categories of this paper are: dg-ga
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The categories of this paper are: q-alg
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The categories of this paper are: stat
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The categories of this paper are: hep-lat
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The categories of this paper are: gr-qc
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The categories of this paper are: physics
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The categories of this paper are: math-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: q-fin
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The categories of this paper are: chem-ph
31
The categories of this paper are: ao-sci
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The categories of this paper are: eess
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The categories of this paper are: astro-ph
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The categories of this paper are: nlin
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The categories of this paper are: math