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Armchair or Zigzag? A tool for characterizing graphene edge. (English) Zbl 1220.82002

Summary: Electronic, magnetic, and structural properties of graphene flakes depend sensitively upon the type of edge atoms. We present a simple software tool for determining the type of edge atoms in a honeycomb lattice. The algorithm is based on nearest neighbor counting. Whether an edge atom is of armchair or zigzag type is decided by the unique pattern of its nearest neighbors. Particular attention is paid to the practical aspects of using the tool, as additional features such as extracting out the edges from the lattice could help in analyzing images from transmission microscopy or other experimental probes. Ultimately, the tool in combination with density-functional theory or tight-binding method can also be helpful in correlating the properties of graphene flakes with the different armchair-to-zigzag ratios.

MSC:

82-04 Software, source code, etc. for problems pertaining to statistical mechanics
82-08 Computational methods (statistical mechanics) (MSC2010)
82B20 Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics
82D80 Statistical mechanics of nanostructures and nanoparticles
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