ICAR Research Data Repository for Knowledge Management
Graphene Oxide Structure Set
CSIRO RDS Repository
View Archive Info| Field | Value | |
| Title |
Graphene Oxide Structure Set
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| Creator |
Amanda Barnard
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| Subject |
Classical Physics not elsewhere classified
Nanotechnology not elsewhere classified Nanomaterials Theory and Design of Materials Theoretical and Computational Chemistry not elsewhere classified Surfaces and Structural Properties of Condensed Matter Condensed Matter Modelling and Density Functional Theory Thermodynamics and Statistical Physics |
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| Description |
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).
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| Publisher |
CSIRO
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| Date |
2018-09-07
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| Type |
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| Identifier |
csiro:35160
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