Dataset

oxygen-vacancy_defects_in_Cu2O(111)



Download Dataset XYZ file

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.
Property Types atomic_forces
cauchy_stress
energy
Elements Cu (65.31%)
O (34.69%)
Number of Property Objects 864
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_had2vgz2g2eg_0
CS_tr4whdu0md3q_0
CS_aagl8pyz5vk6_0
Property Objects
ColabFit ID DS_ots0ul69q842_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.