Platinum nanoparticle database

Platinum nanoparticle database

Description

This is a database of Pt nanoparticles generated with a GAP interatomic potential for platinum [1]. The files are provided in ASE's extended XYZ format. The database contains the following entries: NP-DB01.yxz: 8000 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "cooking" protocol.NP-DB02.yxz: 3400 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "crystallization" protocol. A paper reference will be added when available. Protocols "Cooking": annealing at 1500 K for 20 ps from fcc + quenching down to 100 K over 20 ps + geometry relaxation to local minimum."Crystallization": annealing at 1150 K for 20 ps from a random spherical distribution + quenching down to 100 K over 20 ps + geometry relaxation to local minimum. References J. Kloppenburg and M.A. Caro. General-purpose GAP potential for platinum. DOI: 10.5281/zenodo.7415219.
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Year of publication

2022

Authors

Department of Electrical Engineering and Automation

Jan Kloppenburg - Creator

Miguel A. Caro - Creator

Zenodo - Publisher

Other information

Fields of science

Electronic, automation and communications engineering, electronics

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

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