Graphene Oxide Structure Set

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About this Collection

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... more

Classical Physics not elsewhere classified Condensed Matter Modelling and Density Functional Theory Nanomaterials 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

Jul 2018

Jun 2021

Amanda Barnard

graphene graphene oxide coordinates configurations structures nanoflakes nanostructure

Amanda Barnard

CSIRO Data Licence

CSIRO (Australia)

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.

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About this Project

Decision Sciences - Program Management

This structure set forms part of the outreach for the Graphene-Machine development.

Simon Dunstall

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

Amanda Barnard

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