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 |
atomic_forces cauchy_stress energy |
| Elements |
Cu (65.31%) O (34.69%) |
| Number of Configurations | 864 |
| Number of Atoms | 606,270 |
| Links |
https://doi.org/10.24435/materialscloud:3z-bk http://doi.org/10.1088/2516-1075/ace0aa |
| Configuration Sets by Name |
oxygen-vacancy_defects_in_Cu2O(111)_bulk — Bulk configurations of Cu2O from oxygen-vacancy_defects_in_Cu2O(111) oxygen-vacancy_defects_in_Cu2O(111)_slab — Slab configurations of Cu2O from oxygen-vacancy_defects_in_Cu2O(111) oxygen-vacancy_defects_in_Cu2O(111)_oxygen_vacancy — Configurations of Cu2O with oxygen vacancy from oxygen-vacancy_defects_in_Cu2O(111) oxygen-vacancy_defects_in_Cu2O(111)_O2 — O2 gas configurations from oxygen-vacancy_defects_in_Cu2O(111) |
| Configuration Sets by ID |
CS_a9vfxductq4q_0 CS_aagl8pyz5vk6_0 CS_had2vgz2g2eg_0 CS_tr4whdu0md3q_0 |
| Calculated Properties | |
| ColabFit ID | DS_ots0ul69q842_0 |
| Files | colabfitspec.json |
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