Graphene Nanoflake Data Set

This is a set of graphene nanoflake FINAL CONFIGURATIONS, for use in data driven studies. These structures have been optimized (fully relaxed) using Density Functional Tight Binding. 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 defined in the accompanying spreadsheet that lists all of the structural, statistical and energetic properties. This spreadsheet is available in the Supporting Attachments (in two formats)