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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 coverage... mores 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). less
Classical Physics not elsewhere classified
Condensed Matter Modelling and Density Functional Theory
Nanotechnology not elsewhere classified
Surfaces and Structural Properties of Condensed Matter
Theoretical and Computational Chemistry not elsewhere classified
Theory and Design of Materials
Thermodynamics and Statistical Physics
CSIRO Data Licence
Barnard, Amanda (2018): Graphene Oxide Structure Set. v1. CSIRO. Data Collection.
All Rights (including copyright) CSIRO 2018.
The metadata and files (if any) are available to the public.
Decision Sciences - Program Management
This structure set forms part of the outreach for the Graphene-Machine development.
Nanostructure Data Bank
A repository for sets of initial configurations (structure sets) and fully relaxed and reconstructed nanostructures (data sets), with properties calculated with electronic structure methods.
High Performance Supercomputer