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Platinum Nanoparticle Data Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda ; Sun, Baichuan ; Opletal, George
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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:doi10.25919/5d3958d9bf5f7&rft.title=Platinum Nanoparticle Data Set&rft.identifier=https://doi.org/10.25919/5d3958d9bf5f7&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of 1300 platinum (Pt) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures and growth rates.\n\nAll files are in XYZ format, and the naming convention is defined in the accompanying csv file that lists all of the structural features and property indicators (see Supporting Attachments). \n\nSizes range from 54 atoms to 15837 atoms, with both crystalline and non-crystalline configurations and regions. Each nanoparticle has been characterised using a variety of topological features, including size, lattice structure, surface curvature and a number of order parameters. The final five columns in the accompanying csv file are target labels, providing the concentration of classes of surface structures responsible for different types of catalytic reactions, the total energy and the excess formtion energy. Links to publications describing these property labels are provided in the meta data.\nLineage: Simulated by Hector Barron and Amanda Barnard for the purposes of studying the impact of structural disorder, anisotropy and polydispersivity on the properties of platinum nanoparticle ensembles.\n&rft.creator=Barnard, Amanda &rft.creator=Sun, Baichuan &rft.creator=Opletal, George &rft.date=2019&rft.edition=v2&rft.relation=https://doi.org/10.1039/C8NR06450D&rft.relation=https://doi.org/10.1039/C5CY01205H&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=materials&rft_subject=molecules&rft_subject=molecular&rft_subject=nanoparticle&rft_subject=nanostructure&rft_subject=computational&rft_subject=DFT&rft_subject=simulation&rft_subject=results&rft_subject=silver&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=Artificial intelligence not elsewhere classified&rft_subject=Artificial intelligence&rft_subject=INFORMATION AND COMPUTING SCIENCES&rft_subject=Data mining and knowledge discovery&rft_subject=Data management and data science&rft_subject=Condensed matter physics not elsewhere classified&rft_subject=Condensed matter physics&rft_subject=PHYSICAL SCIENCES&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

All Rights (including copyright) CSIRO 2018.

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This is a set of 1300 platinum (Pt) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures and growth rates.

All files are in XYZ format, and the naming convention is defined in the accompanying csv file that lists all of the structural features and property indicators (see Supporting Attachments).

Sizes range from 54 atoms to 15837 atoms, with both crystalline and non-crystalline configurations and regions. Each nanoparticle has been characterised using a variety of topological features, including size, lattice structure, surface curvature and a number of order parameters. The final five columns in the accompanying csv file are target labels, providing the concentration of classes of surface structures responsible for different types of catalytic reactions, the total energy and the excess formtion energy. Links to publications describing these property labels are provided in the meta data.
Lineage: Simulated by Hector Barron and Amanda Barnard for the purposes of studying the impact of structural disorder, anisotropy and polydispersivity on the properties of platinum nanoparticle ensembles.

Available: 2019-07-25

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Artificial Intelligence | Artificial Intelligence Not Elsewhere Classified | Chemical Sciences | Condensed Matter Physics | Condensed Matter Physics Not Elsewhere Classified | DFT | Data Management and Data Science | Data Mining and Knowledge Discovery | Engineering | Information and Computing Sciences | Macromolecular and Materials Chemistry | Nanomaterials | Nanotechnology | Nanotechnology Not Elsewhere Classified | Physical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | Theory and Design of Materials | computational | materials | molecular | molecules | nanoparticle | nanostructure | results | silver | simulation |

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