Data

Cationic Graphene Oxide Data Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda ; Motevalli Soumehsaraei, Ben ; Sun, Baichuan ; Lai, Lin
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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:doi10.25919/5e30a9cf90439&rft.title=Cationic Graphene Oxide Data Set&rft.identifier=https://doi.org/10.25919/5e30a9cf90439&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of 20391 positively charged graphene oxide nanoflake FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed with an applied charge of +1, using density functional tight binding, as described in the attached Cationic_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 cationic_X, where X is the unique identifer, such that X={1,..., 20396}. These can be matched up with the correponding neutral nanoflakes using X. The neutral graphene oxide nanoflake collection can be found in the CSIRO Data Access Portal repository.\n\nFeature extraction as been conducted and a list of 830 features is included in the accompanying csv file, as described in the attached Cationic_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
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Data is accessible online and may be reused in accordance with licence conditions

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This is a set of 20391 positively charged graphene oxide nanoflake FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed with an applied charge of +1, using density functional tight binding, as described in the attached Cationic_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 cationic_X, where X is the unique identifer, such that X={1,..., 20396}. These can be matched up with the correponding neutral nanoflakes using X. The neutral graphene oxide nanoflake collection can be found in the CSIRO Data Access Portal repository.

Feature extraction as been conducted and a list of 830 features is included in the accompanying csv file, as described in the attached Cationic_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

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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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