Data

Silver Nanoparticle Structure Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda ; Sun, Baichuan
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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:doi10.4225/08/589802df574bb&rft.title=Silver Nanoparticle Structure Set&rft.identifier=https://doi.org/10.4225/08/589802df574bb&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of 428 silver nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 13 Ag atoms to 2947 Ag atoms, with all surfaces remaining clean and unpassivated. All files are in XYZ format, and the naming convention is Ag[number of atoms]-[shape identifier].xyz . A spreadsheet is provided in the supporting documents with shape identifiers geometric shape, aspect ratio, average Ag-Ag coordination number, number of Ag-Ag bonds, number of Ag-Ag-Ag angles, and spherically averaged hydrostatic diameter. Assignment of specific shapes can be ambiguous, particularity for small structures, and so the best fit shape has been provided. &rft.creator=Barnard, Amanda &rft.creator=Sun, Baichuan &rft.date=2017&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 2017.&rft_subject=silver nanoparticle&rft_subject=coordinates&rft_subject=structure&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 428 silver nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 13 Ag atoms to 2947 Ag atoms, with all surfaces remaining clean and unpassivated. All files are in XYZ format, and the naming convention is Ag[number of atoms]-[shape identifier].xyz . A spreadsheet is provided in the supporting documents with shape identifiers geometric shape, aspect ratio, average Ag-Ag coordination number, number of Ag-Ag bonds, number of Ag-Ag-Ag angles, and spherically averaged hydrostatic diameter. Assignment of specific shapes can be ambiguous, particularity for small structures, and so the "best fit" shape has been provided.

Available: 2017-02-06

Data time period: 2003-09-01 to 2017-09-01

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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 | silver nanoparticle | structure |

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ACN 633 798 857