Graphene Oxide Structure Set

This is a set of graphene oxide nanoflake INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. The size ranges from 294 carbon atoms to 1200 carbon atoms, all with a hexagonal shape and hydrogen edge terminations. Four ZZ and four AC geometries are represented, each with 50 random coverages of OH and O (in the ether configuration). The number of oxygen atoms is set to 25% of the number of carbon atoms, but other lower concentrations could be generated by randomly deleting the O or OH adsorbates. All files are in XYZ format, and the naming convention is C[number of carbon atoms]O[number of oxygen atoms]H[number of hydrogen atoms]-config[X].xyz, where X is the random configuration (0, ... 49).