Dataset

reactive_hydrogen_ACS_2023

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Name :

reactive_hydrogen_ACS_2023

Extended ID :

reactive_hydrogen_ACS_2023__Stark-Westermayr-Douglas-Gallardo-Gardner-Habershon-Maurer__DS_apdpxdjx082p_0

ColabFit ID :

DS_apdpxdjx082p_0

Files :

colabfitspec.json

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.

Authors :

Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J. Maurer

DOI :

10.60732/d0801836 https://commons.datacite.org/doi.org/10.60732/d0801836 https://doi.datacite.org/dois/10.60732%2Fd0801836 https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

3,413

Num. Atoms :

191,104

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress 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

Configuration Sets by Name :

Configuration Sets by ID :

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