Data

Graphene 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:doi10.4225/08/541F61EC81EE3&rft.title=Graphene Structure Set&rft.identifier=https://doi.org/10.4225/08/541F61EC81EE3&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of graphene nanoflake INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 16 atoms to 2176 atoms, and shapes include trigons, hexagons and a matrix of rectangular structures defined by the number of graphene rings along the zigzag (zz) and armchair (ac) directions. Hydrogen terminated versions of the structures are also provided.All files are in XYZ format, and the naming convention is [edges]-C[number of carbon atoms]H[number of hydrogen atoms].xyz The edges for the rectangular structures are defined by [zz x ac].&rft.creator=Barnard, Amanda &rft.date=2014&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 Australia 2014.&rft_subject=graphene&rft_subject=nanoflake&rft_subject=initial configuration&rft_subject=coordinates&rft_subject=.xyz&rft_subject=Theoretical and computational chemistry not elsewhere classified&rft_subject=Theoretical and computational chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Nanotechnology not elsewhere classified&rft_subject=Nanotechnology&rft_subject=ENGINEERING&rft_subject=Condensed matter modelling and density functional theory&rft_subject=Condensed matter physics&rft_subject=PHYSICAL SCIENCES&rft.type=dataset&rft.language=English Access the data
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This is a set of graphene nanoflake INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 16 atoms to 2176 atoms, and shapes include trigons, hexagons and a matrix of rectangular structures defined by the number of graphene rings along the zigzag (zz) and armchair (ac) directions. Hydrogen terminated versions of the structures are also provided.

All files are in XYZ format, and the naming convention is [edges]-C[number of carbon atoms]H[number of hydrogen atoms].xyz The edges for the rectangular structures are defined by [zz x ac].

Available: 2014-09-22

Data time period: 2014-09-01 to 2014-09-30

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.xyz | Chemical Sciences | Condensed Matter Modelling and Density Functional Theory | Condensed Matter Physics | Engineering | Nanotechnology | Nanotechnology Not Elsewhere Classified | Physical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | coordinates | graphene | initial configuration | nanoflake |

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ACN 633 798 857