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Graphene Oxide Structure Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25919/5b91c8b150944&rft.title=Graphene Oxide Structure Set&rft.identifier=https://doi.org/10.25919/5b91c8b150944&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.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).&rft.creator=Barnard, Amanda &rft.date=2018&rft.edition=v1&rft_rights=CSIRO Data Licence https://research.csiro.au/dap/licences/csiro-data-licence/&rft_rights=Data is accessible online and may be reused in accordance with licence conditions&rft_rights=All Rights (including copyright) CSIRO 2018.&rft_subject=graphene&rft_subject=graphene oxide&rft_subject=coordinates&rft_subject=configurations&rft_subject=structures&rft_subject=nanoflakes&rft_subject=nanostructure&rft_subject=Theory and design of materials&rft_subject=Macromolecular and materials chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Theoretical and computational chemistry not elsewhere classified&rft_subject=Theoretical and computational chemistry&rft_subject=Nanomaterials&rft_subject=Nanotechnology&rft_subject=ENGINEERING&rft_subject=Nanotechnology not elsewhere classified&rft_subject=Thermodynamics and statistical physics&rft_subject=Classical physics&rft_subject=PHYSICAL SCIENCES&rft_subject=Classical physics not elsewhere classified&rft_subject=Condensed matter modelling and density functional theory&rft_subject=Condensed matter physics&rft_subject=Surface properties of condensed matter&rft.type=dataset&rft.language=English Access the data
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Brief 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).

Available: 2018-09-07

Data time period: 2018-07-01 to 2021-06-01

Subjects
Chemical Sciences | Classical Physics | Classical Physics Not Elsewhere Classified | Condensed Matter Modelling and Density Functional Theory | Condensed Matter Physics | Engineering | Macromolecular and Materials Chemistry | Nanomaterials | Nanotechnology | Nanotechnology Not Elsewhere Classified | Physical Sciences | Surface Properties of Condensed Matter | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | Theory and Design of Materials | Thermodynamics and Statistical Physics | configurations | coordinates | graphene | graphene oxide | nanoflakes | nanostructure | structures |

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