Armchair or Zigzag? A tool for characterizing graphene edge

Published: 1 March 2011| Version 1 | DOI: 10.17632/pvn5xcmhf8.1
Abhishek K. Singh, Evgeni S. Penev, Boris I. Yakobson


Abstract 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... Title of program: edgecount Catalogue Id: AEIA_v1_0 Nature of problem Detection and classification of edge atoms in a finite patch of honeycomb lattice. Versions of this program held in the CPC repository in Mendeley Data AEIA_v1_0; edgecount; 10.1016/j.cpc.2010.11.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics