Data

Neutral Graphene Oxide Data Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda ; Motevalli Soumehsaraei, Ben ; Sun, Baichuan ; Lai, Lin
Viewed: [[ro.stat.viewed]] Cited: [[ro.stat.cited]] Accessed: [[ro.stat.accessed]]
ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25919/5e30b44a7c948&rft.title=Neutral Graphene Oxide Data Set&rft.identifier=https://doi.org/10.25919/5e30b44a7c948&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of 20396 electronically neutral graphene oxide nanoflake FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed using density functional tight binding, as described in the attached Neutral_Header_list.pdf. \n\nThe size ranges from 150 carbon atoms to 1014 carbon atoms, all with hexagonal, trigonal, rectangular or rhombic shapes. The edges are a combination of hydrogen passivated or unpassivated zig zag or armchair structure, and each parent size and shape includes a large number different concentrations of OH and O (in the ether configuration), all randomly distributed. \n\nAll files are in XYZ format, and the naming convention is neutral_X, where X is the unique identifer, such that X={1,..., 20396}. Feature extraction as been conducted and a list of 830 features is included in the accompanying csv file, as described in the attached Neutral_Header_list.pdf. Note that this feature list is complete, and has not been optimized.&rft.creator=Barnard, Amanda &rft.creator=Motevalli Soumehsaraei, Ben &rft.creator=Sun, Baichuan &rft.creator=Lai, Lin &rft.date=2020&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 2019.&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
Cite Saved to MyRDA Save to MyRDA

Licence & Rights:

Other view details
Other

CSIRO Data Licence
https://research.csiro.au/dap/licences/csiro-data-licence/

Data is accessible online and may be reused in accordance with licence conditions

All Rights (including copyright) CSIRO 2019.

Access:

Open view details

Accessible for free

Contact Information



Brief description

This is a set of 20396 electronically neutral graphene oxide nanoflake FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed using density functional tight binding, as described in the attached Neutral_Header_list.pdf.

The size ranges from 150 carbon atoms to 1014 carbon atoms, all with hexagonal, trigonal, rectangular or rhombic shapes. The edges are a combination of hydrogen passivated or unpassivated zig zag or armchair structure, and each parent size and shape includes a large number different concentrations of OH and O (in the ether configuration), all randomly distributed.

All files are in XYZ format, and the naming convention is neutral_X, where X is the unique identifer, such that X={1,..., 20396}. Feature extraction as been conducted and a list of 830 features is included in the accompanying csv file, as described in the attached Neutral_Header_list.pdf. Note that this feature list is complete, and has not been optimized.

Available: 2020-01-29

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

This dataset is part of a larger collection

Click to explore relationships graph
Help

Related People

Related Grants and Projects

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 |

User Contributed Tags    

Login to tag this record with meaningful keywords to make it easier to discover

Identifiers