Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Preferential functionalization on zigzag graphene nanoribbons:
  First-principles calculations   We investigate the functionalization of functional groups to graphene
nanoribbons with zigzag and armchair edges using first principles calculations.
We find that the formation energy for the configuration of the functional
groups functionalized to the zigzag edge is ~0.2 eV per functional group lower
than that to the armchair edge. The formation energy difference arises from a
structural deformation on the armchair edge by the functionalization whereas
there is no structural deformation on the zigzag edge. Selective
functionalization on the zigzag edge takes place at a condition of the
temperature and the pressure of ~25 oC and 10-5 atm. Our findings show that the
selective functionalization can offer the opportunity for an approach to the
separation of zigzag graphene nanoribbons with their solubility change.

37
The categories of this paper are: supr-con
18
The categories of this paper are: econ
34
The categories of this paper are: chem-ph
7
The categories of this paper are: hep-th
28
The categories of this paper are: alg-geom
14
The categories of this paper are: math-ph
26
The categories of this paper are: bayes-an
22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg
10
The categories of this paper are: q-bio
12
The categories of this paper are: nucl-th
11
The categories of this paper are: hep-lat
27
The categories of this paper are: comp-gas
17
The categories of this paper are: q-fin
20
The categories of this paper are: acc-phys
35
The categories of this paper are: mtrl-th