Published May 13, 2024 | Version v1
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Structural database of small PtAu and hydrogenated PtAu nanoparticles

  • 1. ROR icon Aalto University


This is a database of PtAu and hydrogenated PtAu:H nanoparticles generated with a GAP interatomic potential for PtAu:H [1]. The files are provided in ASE's extended XYZ format. The database contains the following entries:

  1. 11 nanoparticles from 0% to 100% Au content at 10% intervals. These are the lowest in energy for each composition among a significantly larger database of candidates (with 770 entries). They were generated with a "cooking" protocol [2].
  2. 880 PtAu:H nanoparticles generating by adding hydrogen to the 11 "bare" nanoparticles in "". The hydrogen was added using a heuristic Markov-chain Monte Carlo approach with a defined chemical potential for hydrogen. For each chemical potential (8 values within the range -3 eV to -2.1 eV), 10 configurations were run per starting bare nanoparticle, with 2000 steps of the heuristic algorithm (which includes full geometric optimization at each step). The attached structures are the last snapshot of each Monte Carlo trajectory, and represent the expected hydrogen coverage at the given chemical potential. The individual entries within the XYZ file have tags with self-explanatory names for the chemical potential ("mu") and the random initialization ("i_rand").

The reference paper with more details will be added here once it is available as a preprint or published in a journal.

Financial support from the Research Council of Finland and computational resources from CSC (the Finnish IT Center for Science) and Aalto University's Science-IT project are gratefully acknowledged.


  1. J. Kloppenburg and M.A. Caro. GAP interatomic potential for PtAu:H nanoparticle simulation. DOI: 10.5281/zenodo.11184039.
  2. J. Kloppenburg, L. B. Pártay, H. Jónsson, and M. A. Caro. "A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles". J. Chem. Phys. 158, 134704 (2023).


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