Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Directed Growth of Hydrogen Lines on Graphene: High Throughput
  Simulations Powered by Evolutionary Algorithm   We set up an evolutionary algorithm combined with density functional
tight-binding (DFTB) calculations to investigate hydrogen adsorption on flat
graphene and graphene monolayers curved over substrate steps. During the
evolution, candidates for the new generations are created by adsorption of an
additional hydrogen atom to the stable configurations of the previous
generation, where a mutation mechanism is also incorporated. Afterwards a
two-stage selection procedure is employed. Selected candidates act as the
parents of the next generation. In curved graphene, the evolution follows a
similar path except for a new mechanism, which aligns hydrogen atoms on the
line of minimum curvature. The mechanism is due to the increased chemical
reactivity of graphene along the minimum radius of curvature line (MRCL) and to
sp$^3$ bond angles being commensurate with the kinked geometry of hydrogenated
graphene at the substrate edge. As a result, the reaction barrier is reduced
considerably along the MRCL, and hydrogenation continues like a mechanical
chain reaction. This growth mechanism enables lines of hydrogen atoms along the
MRCL, which has the potential to overcome substrate or rippling effects and
could make it possible to define edges or nanoribbons without actually cutting
the material.

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The categories of this paper are: q-bio
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The categories of this paper are: q-fin
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The categories of this paper are: alg-geom
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The categories of this paper are: dg-ga
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The categories of this paper are: patt-sol
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The categories of this paper are: q-alg
34
The categories of this paper are: chem-ph
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The categories of this paper are: mtrl-th
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The categories of this paper are: acc-phys
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The categories of this paper are: gr-qc
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The categories of this paper are: bayes-an
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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: adap-org
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The categories of this paper are: hep-ph
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The categories of this paper are: plasm-ph