(1S)-camphor on Cu(111), 6D surface adsorbate search with BOSS



This dataset was employed in manuscripts:
[1] J. Järvi, B. Alldritt, O. Krejčí, M. Todorović, P. Liljeroth, P. Rinke, Integrating Bayesian inference with scanning probe experiments for robust identification of surface adsorbate configurations, Adv. Funct. Mater. 31, 2010853 (2021). DOI: 10.1002/adfm.202010853
[2] J. Järvi, P. Rinke, M. Todorović, Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization, Beilstein J. Nanotechnol. 11, 1577 (2020). DOI: 10.3762/bjnano.11.140

This dataset features DFT sampling of adsorption configurations for (1S)-camphor on Cu(111) using the Bayesian Optimization Structure Search (BOSS) method. The 6D configurational search was conducted over 3 molecular translations (x, y, z) and 3 rotations (alpha, beta, gamma). The search range of on-surface translation (x, y) is [-0.5, 0.5] in fractional coordinates of the orthogonal Cu(111) unit cell. The search range of the height of the molecule (z) is [4, 7] Å. All rotations are done in the range [-180, 180] deg. Energy (Eads) is the adsorption energy of (1S)-camphor on Cu(111) computed with DFT. For additional details on search coordinates and DFT calculations please refer to [2].

The 6D model of the adsorption energy surface was constructed with 1380 energy points, the full list is provided in the dataset. Rotational and translational symmetries of the system allowed us to build the model using 609 unique DFT calculations, which are denoted by the ID number in each row (note: some IDs appear more than once due to material symmetry). The raw data for each unique calculation ID (001-609) can be found in the NOMAD repository DOI: 10.17172/NOMAD/2021.04.12-1.
Date made available2021

Dataset Licences

  • CC-BY-4.0

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