Dataset
oxygen-vacancy_defects_in_Cu2O(111)
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| Name | oxygen-vacancy_defects_in_Cu2O(111) |
|---|---|
| Extended ID | oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0 |
| Description | This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1 |
| Authors |
Nanchen Dongfang Marcella Iannuzzi Yasmine Al-Hamdani |
| DOI |
10.60732/7fd4eb34
https://commons.datacite.org/doi.org/10.60732/7fd4eb34 https://doi.datacite.org/dois/10.60732%2F7fd4eb34 https://doi.org/10.60732/7fd4eb34 Cite as: Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. "oxygen-vacancy defects in Cu2O(111)." ColabFit, 2024. https://doi.org/10.60732/7fd4eb34. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
Cu (65.31%)
O (34.69%) |
| Number of Configurations | 855 |
| Number of Atoms | 604,801 |
| Publication Link | http://doi.org/10.1088/2516-1075/ace0aa |
| Data Source Link | https://doi.org/10.24435/materialscloud:3z-bk |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_ots0ul69q842_0 |
| Downloads | 11 |
| Files | colabfitspec.json |
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