Graphene Structure Set

This is a set of graphene nanoflake INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 16 atoms to 2176 atoms, and shapes include trigons, hexagons and a matrix of rectangular structures defined by the number of graphene rings along the zigzag (zz) and armchair (ac) directions. Hydrogen terminated versions of the structures are also provided.

All files are in XYZ format, and the naming convention is [edges]-C[number of carbon atoms]H[number of hydrogen atoms].xyz The edges for the rectangular structures are defined by [zz x ac].