Processing...

Graphene Oxide Structure Set

Tools Click here to view this collection in the new DAP user interface

show summary fields  |   show all    
Tools



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


https://doi.org/10.25919/5b91c8b150944


Jul 2018


Jun 2021


Amanda Barnard
Amanda.Barnard@data61.csiro.au

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. https://doi.org/10.25919/5b91c8b150944


All Rights (including copyright) CSIRO 2018.


The metadata and files (if any) are available to the public.

show all

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.


Calculation


High Performance Supercomputer


Amanda Barnard


Similar collections

  • Twinned Nanodiamond Data Set....
    view
  • Carbide Nanotube Structure Set....
    view
  • Graphene Structure Set....
    view
  • Diamond Nanoparticle Structure Set....
    view