Dataset

reactive_hydrogen_ACS_2023


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Species content of dataset


Name :
reactive_hydrogen_ACS_2023
Authors :
Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J. Maurer
Description :
This dataset contains structures of Cu, including Cu(111), Cu(100), Cu(110), and Cu(211). Slab settings are as follows: 3 x 3, 6-layered slabs for Cu(111), (100), and (110) surfaces; 1 x 3, 6-layered slabs for Cu(211) surface. Includes some structures representing interation of H2 with one of the Cu surfaces and some structures of Cu sampled at different temperatures.
DOI :
https://doi.org/10.60732/d0801836 https://commons.datacite.org/doi.org/10.60732/d0801836
Cite As :
Stark, W. G., Westermayr, J., Douglas-Gallardo, O. A., Gardner, J., Habershon, S., and Maurer, R. J. "reactive hydrogen ACS 2023." ColabFit, 2024. https://doi.org/10.60732/d0801836.
ColabFit ID :
DS_apdpxdjx082p_0
Extended ID :
reactive_hydrogen_ACS_2023__Stark-Westermayr-Douglas-Gallardo-Gardner-Habershon-Maurer__DS_apdpxdjx082p_0
Date Added :
2024-01-04
License :
CC-BY-4.0
Downloads :
71
Num. Configurations :
3,413
Num. Atoms :
191,104
Calculated Property Types :
atomic_forces energy
Elements :
Cu (96.44%) H (3.56%)
Methods :
DFT-SRP48
Software :
FHI-aims
Publication Link :
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648
Data Source Link :
https://dx.doi.org/10.17172/NOMAD/2023.05.03-2
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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